mp-12908: ScAgSe2 (trigonal, P-3m1, 164)

material

ScAgSe₂

ID:

mp-12908

DOI:

10.17188/1189261

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Dielectric Properties
Similar Structures
Calculation Summary
User Data
Provenance/Citation

Tags: Scandium silver selenide

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering Unknown
Formation Energy / Atom -1.093 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 5.82 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.680 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin P3m1 [164]
Hall -P 3 2"
Point Group 3m
Crystal System trigonal

Band Structure

Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

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3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
KTaO₃ (mp-3614)	<1 1 1>	<0 0 1>	0.001	253.6
Al (mp-134)	<1 1 1>	<0 0 1>	0.004	253.6
YAlO₃ (mp-3792)	<1 0 0>	<1 0 1>	0.004	322.1
SrTiO₃ (mp-4651)	<1 1 1>	<1 0 0>	0.005	208.5
KCl (mp-23193)	<1 1 1>	<0 0 1>	0.012	213.6
GaSe (mp-1943)	<1 1 0>	<1 0 0>	0.014	234.5
AlN (mp-661)	<0 0 1>	<0 0 1>	0.015	160.2
Ge (mp-32)	<1 1 1>	<0 0 1>	0.015	173.5
LiTaO₃ (mp-3666)	<0 0 1>	<0 0 1>	0.016	93.4
CsI (mp-614603)	<1 1 0>	<1 0 0>	0.018	260.6
LiNbO₃ (mp-3731)	<1 0 1>	<1 0 1>	0.028	234.2
YAlO₃ (mp-3792)	<0 0 1>	<1 1 0>	0.028	225.7
MgO (mp-1265)	<1 1 1>	<0 0 1>	0.028	93.4
NdGaO₃ (mp-3196)	<0 1 0>	<0 0 1>	0.028	213.6
SrTiO₃ (mp-4651)	<1 1 0>	<1 0 0>	0.029	312.7
GaN (mp-804)	<1 1 0>	<1 1 1>	0.035	235.3
C (mp-48)	<1 1 1>	<1 0 1>	0.041	234.2
Au (mp-81)	<1 0 0>	<0 0 1>	0.043	280.3
TiO₂ (mp-2657)	<1 1 1>	<1 0 0>	0.043	234.5
Cu (mp-30)	<1 1 0>	<1 0 0>	0.044	312.7
TiO₂ (mp-2657)	<0 0 1>	<1 0 0>	0.045	130.3
LaF₃ (mp-905)	<1 0 0>	<1 0 1>	0.047	322.1
SiC (mp-11714)	<1 0 0>	<1 0 0>	0.047	156.4
SiO₂ (mp-6930)	<1 1 0>	<0 0 1>	0.048	240.3
GaAs (mp-2534)	<1 1 1>	<0 0 1>	0.048	173.5
SiC (mp-11714)	<1 0 1>	<1 1 0>	0.053	225.7
TbScO₃ (mp-31119)	<0 1 1>	<1 1 0>	0.056	270.8
TiO₂ (mp-390)	<0 0 1>	<1 1 1>	0.058	188.3
TiO₂ (mp-2657)	<1 1 0>	<1 0 0>	0.059	78.2
TePb (mp-19717)	<1 0 0>	<1 0 0>	0.064	130.3
LiNbO₃ (mp-3731)	<0 0 1>	<0 0 1>	0.064	93.4
Te₂Mo (mp-602)	<1 0 1>	<0 0 1>	0.066	280.3
MgF₂ (mp-1249)	<1 0 0>	<0 0 1>	0.074	160.2
SrTiO₃ (mp-4651)	<0 0 1>	<1 0 0>	0.075	156.4
ZnSe (mp-1190)	<1 1 1>	<0 0 1>	0.079	173.5
AlN (mp-661)	<1 1 1>	<1 1 0>	0.079	225.7
DyScO₃ (mp-31120)	<1 1 0>	<1 0 0>	0.079	312.7
CaF₂ (mp-2741)	<1 1 1>	<0 0 1>	0.083	53.4
InP (mp-20351)	<1 1 0>	<0 0 1>	0.084	200.2
ZrO₂ (mp-2858)	<1 0 -1>	<0 0 1>	0.085	106.8
GdScO₃ (mp-5690)	<0 1 1>	<1 1 0>	0.086	270.8
GaP (mp-2490)	<1 1 0>	<0 0 1>	0.089	213.6
Ag (mp-124)	<1 0 0>	<0 0 1>	0.090	280.3
DyScO₃ (mp-31120)	<0 1 1>	<1 1 0>	0.090	270.8
GaN (mp-804)	<1 0 1>	<1 0 0>	0.095	208.5
ZnO (mp-2133)	<0 0 1>	<0 0 1>	0.095	120.1
CaF₂ (mp-2741)	<1 1 0>	<0 0 1>	0.110	213.6
Te₂W (mp-22693)	<0 1 1>	<0 0 1>	0.110	173.5
ZnO (mp-2133)	<1 1 0>	<1 0 0>	0.111	182.4
LaF₃ (mp-905)	<1 0 1>	<0 0 1>	0.111	213.6

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
99	44	44	-3	0	0
44	99	44	3	0	0
44	44	99	0	0	0
-3	3	0	12	0	0
0	0	0	0	12	-3
0	0	0	0	-3	28

Compliance Tensor Sij (10^-12Pa^-1)
14.1	-4.5	-4.3	5.2	0	0
-4.5	14.1	-4.3	-5.2	0	0
-4.3	-4.3	13.9	0	0	0
5.2	-5.2	0	86.6	0	0
0	0	0	0	86.6	10.3
0	0	0	0	10.3	37.3

Shear Modulus G_V 21 GPa	Bulk Modulus K_V 62 GPa
Shear Modulus G_R 18 GPa	Bulk Modulus K_R 62 GPa
Shear Modulus G_VRH 19 GPa	Bulk Modulus K_VRH 62 GPa
Elastic Anisotropy 1.07	Poisson's Ratio 0.36

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
12.51	0.00	0.00
0.00	12.51	0.00
0.00	0.00	11.85

Dielectric Tensor ε_ij (total)
33.25	-0.00	0.00
-0.00	33.25	-0.00
0.00	-0.00	19.33

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

12.29

Polycrystalline dielectric constant ε_poly
(total)

28.61

Refractive Index n

3.51

Potentially ferroelectric?

True

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Na₃Co₂SbO₆ (mp-19087)	0.4976	0.000	4
Na₃Ni₂SbO₆ (mp-971678)	0.4768	0.000	4
Li₈Mn₃CrO₁₂ (mp-765119)	0.4744	0.093	4
Li₈Mn(FeO₄)₃ (mp-766973)	0.4898	0.071	4
Li₈Cr(FeO₄)₃ (mp-767681)	0.4899	0.099	4
RhN (mp-999263)	0.2075	0.594	2
ZrN (mp-1014160)	0.1486	0.045	2
CaTe (mp-569170)	0.1938	0.034	2
NdO (mp-754197)	0.2023	0.108	2
FeS (mp-2099)	0.2057	0.262	2
LiVS₂ (mp-7543)	0.1011	0.027	3
LiSnS₂ (mp-27683)	0.1349	0.080	3
TlCdTe₂ (mp-998919)	0.1279	0.122	3
LiTiTe₂ (mp-10189)	0.0873	0.008	3
LiCrS₂ (mp-4226)	0.1045	0.000	3
Xe (mp-979286)	0.5871	0.006	1
Bi (mp-567379)	0.6116	0.047	1
Sb (mp-632286)	0.6477	0.062	1
Na (mp-999501)	0.3059	0.129	1
Te (mp-570459)	0.6473	0.041	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points 35	U Values --
Pseudopotentials VASP PAW: Sc_sv Se Ag	Final Energy/Atom -5.1284 eV
Corrected Energy -20.5136 eV How do we arrive at this value? -20.5136 eV = -20.5136 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:

Ivano Castelli

name	conditions	value	ref
band gap	type indirect method Kohn-Sham functional GLLB-SC	1.36 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method Kohn-Sham functional GLLB-SC	1.94 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type indirect method quasiparticle functional GLLB-SC	1.86 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method quasiparticle functional GLLB-SC	2.45 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
derivative discontinuity	functional GLLB-SC	0.50 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }

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ICSD IDs

155115

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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

ScAgSe2

ID:

mp-12908

DOI:

10.17188/1189261

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Band Structure

Density of States

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

User Data

dtu

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

JSON History

BibTex Citation

ICSD IDs

Submitted by

ScAgSe₂

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)