mp-15684: K2CuAs (orthorhombic, Cmcm, 63)

material

K₂CuAs

ID:

mp-15684

DOI:

10.17188/1191318

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

Tags: Copper potassium arsenide (1/2/1)

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 -0.354 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 3.15 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 1.067 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 Cmcm [63]
Hall -C 2c 2
Point Group mmm
Crystal System orthorhombic

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:

0 eV

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]
GaSe (mp-1943)	<1 0 0>	<0 1 0>	0.002	135.5
InP (mp-20351)	<1 1 0>	<1 1 0>	0.004	150.2
C (mp-66)	<1 1 0>	<1 0 0>	0.005	180.0
TiO₂ (mp-390)	<1 0 1>	<0 1 0>	0.010	316.1
BaF₂ (mp-1029)	<1 1 0>	<1 1 0>	0.017	225.3
ZrO₂ (mp-2858)	<0 1 0>	<1 1 0>	0.020	225.3
Au (mp-81)	<1 0 0>	<0 1 0>	0.021	316.1
Te₂Mo (mp-602)	<1 0 0>	<0 1 0>	0.022	270.9
BaTiO₃ (mp-5986)	<1 1 1>	<0 0 1>	0.027	231.0
Ag (mp-124)	<1 1 1>	<1 0 0>	0.033	60.0
Ga₂O₃ (mp-886)	<1 0 0>	<0 1 0>	0.036	90.3
BaTiO₃ (mp-5986)	<1 0 0>	<1 1 0>	0.039	150.2
Au (mp-81)	<1 1 1>	<1 0 0>	0.043	60.0
LaAlO₃ (mp-2920)	<1 0 1>	<0 1 0>	0.045	225.8
CdWO₄ (mp-19387)	<0 1 0>	<0 1 1>	0.046	267.8
ZnO (mp-2133)	<1 0 0>	<1 1 0>	0.046	300.3
TiO₂ (mp-2657)	<1 1 0>	<0 1 0>	0.048	316.1
Cu (mp-30)	<1 1 1>	<1 0 0>	0.051	180.0
Ag (mp-124)	<1 0 0>	<0 1 0>	0.051	316.1
AlN (mp-661)	<1 1 0>	<1 1 0>	0.051	300.3
SiO₂ (mp-6930)	<1 0 1>	<0 1 0>	0.055	316.1
Bi₂Te₃ (mp-34202)	<0 0 1>	<0 1 0>	0.056	135.5
BN (mp-984)	<1 0 0>	<0 0 1>	0.057	77.0
Au (mp-81)	<1 1 0>	<1 1 0>	0.058	75.1
Te₂W (mp-22693)	<0 1 0>	<0 1 0>	0.058	270.9
PbS (mp-21276)	<1 1 0>	<1 1 0>	0.067	150.2
PbS (mp-21276)	<1 0 0>	<1 0 0>	0.069	180.0
C (mp-66)	<1 1 1>	<1 0 0>	0.069	180.0
TiO₂ (mp-390)	<1 0 0>	<0 1 0>	0.073	225.8
Mg (mp-153)	<0 0 1>	<0 1 0>	0.074	316.1
Te₂W (mp-22693)	<0 0 1>	<1 1 0>	0.075	225.3
CaCO₃ (mp-3953)	<0 0 1>	<1 0 0>	0.076	180.0
MgAl₂O₄ (mp-3536)	<1 0 0>	<0 1 1>	0.076	267.8
YVO₄ (mp-19133)	<1 1 0>	<1 0 1>	0.076	195.2
MoS₂ (mp-1434)	<0 0 1>	<0 1 0>	0.077	316.1
WS₂ (mp-224)	<0 0 1>	<0 1 0>	0.077	316.1
GaN (mp-804)	<1 0 1>	<0 1 1>	0.079	267.8
SiC (mp-7631)	<0 0 1>	<0 1 0>	0.080	225.8
GaTe (mp-542812)	<1 0 1>	<1 1 0>	0.080	300.3
GaSe (mp-1943)	<0 0 1>	<1 0 0>	0.081	180.0
CdWO₄ (mp-19387)	<0 0 1>	<1 0 0>	0.082	60.0
SiC (mp-11714)	<0 0 1>	<0 1 0>	0.082	225.8
BN (mp-984)	<1 1 0>	<0 1 0>	0.082	135.5
Ag (mp-124)	<1 1 0>	<1 1 0>	0.096	75.1
SiC (mp-11714)	<1 0 0>	<0 0 1>	0.098	154.0
Ga₂O₃ (mp-886)	<1 1 0>	<1 0 0>	0.098	299.9
YAlO₃ (mp-3792)	<1 1 0>	<0 1 0>	0.099	225.8
GaAs (mp-2534)	<1 0 0>	<0 1 1>	0.099	267.8
KTaO₃ (mp-3614)	<1 0 0>	<1 0 0>	0.102	240.0
Fe₂O₃ (mp-24972)	<0 0 1>	<1 0 0>	0.102	180.0

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
40	10	21	0	0	0
10	44	7	0	0	0
21	7	31	0	0	0
0	0	0	7	0	0
0	0	0	0	22	0
0	0	0	0	0	4

Compliance Tensor Sij (10^-12Pa^-1)
40.1	-4.6	-26.3	0	0	0
-4.6	24	-2.4	0	0	0
-26.3	-2.4	50.6	0	0	0
0	0	0	135.3	0	0
0	0	0	0	45.8	0
0	0	0	0	0	272.6

Shear Modulus G_V 12 GPa	Bulk Modulus K_V 21 GPa
Shear Modulus G_R 8 GPa	Bulk Modulus K_R 21 GPa
Shear Modulus G_VRH 10 GPa	Bulk Modulus K_VRH 21 GPa
Elastic Anisotropy 2.66	Poisson's Ratio 0.30

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
8.70	0.00	0.00
0.00	6.20	0.69
0.00	0.69	5.80

Dielectric Tensor ε_ij (total)
15.06	0.18	0.17
0.18	12.13	2.09
0.17	2.09	10.94

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

6.90

Polycrystalline dielectric constant ε_poly
(total)

12.71

Refractive Index n

2.63

Potentially ferroelectric?

True

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
CsI₄ (mp-571011)	0.6385	0.000	2
Tl₂Te₃ (mp-29711)	0.6509	0.000	2
Pu₅Rh₃ (mp-681150)	0.6965	0.464	2
K₂SbAu (mp-867335)	0.4503	0.000	3
K₂CuP (mp-8446)	0.2205	0.000	3
K₂CuSb (mp-10381)	0.1898	0.001	3
K₂PAu (mp-9687)	0.3981	0.000	3
K₂AgP (mp-9778)	0.3312	0.000	3

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 36	U Values --
Pseudopotentials VASP PAW: K_sv Cu_pv As	Final Energy/Atom -3.0924 eV
Corrected Energy -24.7394 eV How do we arrive at this value? -24.7394 eV = -24.7394 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	1.89 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	1.96 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	2.88 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	2.95 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	0.99 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

43936

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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

K2CuAs

ID:

mp-15684

DOI:

10.17188/1191318

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

K₂CuAs

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)