mp-17524: GeAs2 (orthorhombic, Pbam, 55)

material

GeAs₂

ID:

mp-17524

DOI:

10.17188/1192554

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

Tags: Germanium arsenide (1/2)

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 -0.046 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 4.73 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.710 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 Pbam [55]
Hall -P 2 2ab
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]
Ge₃(BiO₃)₄ (mp-23560)	<1 1 0>	<0 0 1>	0.000	160.9
SiC (mp-11714)	<0 0 1>	<1 0 0>	0.004	165.6
SiC (mp-7631)	<0 0 1>	<1 0 0>	0.005	165.6
AlN (mp-661)	<1 0 0>	<0 1 0>	0.007	234.4
NdGaO₃ (mp-3196)	<1 0 0>	<1 1 0>	0.012	175.7
InAs (mp-20305)	<1 1 0>	<0 0 1>	0.017	160.9
ZnO (mp-2133)	<1 0 0>	<0 0 1>	0.019	281.6
ZnTe (mp-2176)	<1 1 0>	<0 0 1>	0.023	160.9
SiC (mp-7631)	<1 0 0>	<0 1 0>	0.032	234.4
SiC (mp-7631)	<1 1 0>	<1 0 0>	0.034	165.6
ZrO₂ (mp-2858)	<1 0 0>	<1 0 1>	0.034	170.4
TePb (mp-19717)	<1 1 0>	<0 0 1>	0.034	120.7
ZnO (mp-2133)	<1 1 0>	<0 0 1>	0.035	120.7
LaAlO₃ (mp-2920)	<1 0 0>	<0 0 1>	0.035	281.6
C (mp-66)	<1 1 0>	<0 0 1>	0.036	160.9
MgF₂ (mp-1249)	<1 0 1>	<0 1 1>	0.040	213.2
SiC (mp-8062)	<1 1 0>	<0 0 1>	0.041	80.4
AlN (mp-661)	<1 1 1>	<1 0 1>	0.042	170.4
LaAlO₃ (mp-2920)	<0 0 1>	<0 0 1>	0.045	201.1
ZrO₂ (mp-2858)	<1 0 1>	<1 0 1>	0.046	170.4
NdGaO₃ (mp-3196)	<1 0 1>	<0 1 1>	0.049	213.2
TiO₂ (mp-2657)	<1 0 0>	<0 0 1>	0.052	321.8
LiAlO₂ (mp-3427)	<0 0 1>	<1 0 0>	0.056	165.6
SiO₂ (mp-6930)	<0 0 1>	<0 0 1>	0.057	321.8
YAlO₃ (mp-3792)	<0 0 1>	<1 0 1>	0.060	170.4
BaTiO₃ (mp-5986)	<1 1 0>	<0 1 0>	0.060	292.9
BN (mp-984)	<0 0 1>	<0 0 1>	0.060	281.6
LiAlO₂ (mp-3427)	<1 0 0>	<0 0 1>	0.062	201.1
Ga₂O₃ (mp-886)	<1 0 1>	<0 1 0>	0.063	234.4
AlN (mp-661)	<1 0 1>	<0 1 0>	0.063	175.8
Te₂W (mp-22693)	<0 0 1>	<0 0 1>	0.064	201.1
ZnO (mp-2133)	<0 0 1>	<0 0 1>	0.065	321.8
SrTiO₃ (mp-4651)	<1 0 0>	<1 1 0>	0.067	175.7
TiO₂ (mp-390)	<1 0 0>	<0 1 0>	0.073	292.9
CsI (mp-614603)	<1 1 0>	<1 1 0>	0.073	175.7
TiO₂ (mp-390)	<0 0 1>	<0 1 0>	0.074	58.6
SiC (mp-11714)	<1 0 1>	<0 0 1>	0.077	160.9
Te₂Mo (mp-602)	<1 1 1>	<0 0 1>	0.083	281.6
LiAlO₂ (mp-3427)	<1 0 1>	<1 0 1>	0.088	170.4
Mg (mp-153)	<1 0 1>	<0 1 1>	0.089	284.3
TiO₂ (mp-390)	<1 0 1>	<0 0 1>	0.090	40.2
MoSe₂ (mp-1634)	<1 1 0>	<1 1 0>	0.090	175.7
DyScO₃ (mp-31120)	<0 1 0>	<1 0 1>	0.091	170.4
Te₂Mo (mp-602)	<0 0 1>	<0 0 1>	0.092	201.1
CdSe (mp-2691)	<1 1 0>	<0 0 1>	0.100	160.9
CdS (mp-672)	<1 0 0>	<0 0 1>	0.102	281.6
LiGaO₂ (mp-5854)	<0 0 1>	<1 0 0>	0.105	165.6
CeO₂ (mp-20194)	<1 1 0>	<1 0 0>	0.108	165.6
Si (mp-149)	<1 1 0>	<1 0 0>	0.110	165.6
NdGaO₃ (mp-3196)	<0 0 1>	<0 0 1>	0.113	120.7

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
21	4	17	0	0	0
4	9	9	0	0	0
17	9	107	0	0	0
0	0	0	6	0	0
0	0	0	0	27	0
0	0	0	0	0	8

Compliance Tensor Sij (10^-12Pa^-1)
57.2	-16.2	-8	0	0	0
-16.2	121.9	-7.3	0	0	0
-8	-7.3	11.3	0	0	0
0	0	0	163.3	0	0
0	0	0	0	37.2	0
0	0	0	0	0	129.8

Shear Modulus G_V 15 GPa	Bulk Modulus K_V 22 GPa
Shear Modulus G_R 8 GPa	Bulk Modulus K_R 8 GPa
Shear Modulus G_VRH 12 GPa	Bulk Modulus K_VRH 15 GPa
Elastic Anisotropy 6.35	Poisson's Ratio 0.19

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
LiGeBO₄ (mp-549308)	0.5849	0.207	4
ZnAgPS₄ (mp-558807)	0.6939	0.000	4
In₂Ag₂GeS₆ (mp-560386)	0.6880	0.013	4
Ag₂GePbS₄ (mp-861942)	0.5551	0.000	4
NaLi₃SiO₄ (mp-559904)	0.7042	0.000	4
GeAs (mp-9548)	0.4348	0.000	2
Ge₃As₄ (mp-569600)	0.5519	0.050	2
SiAs₂ (mp-978553)	0.1514	0.000	2
SiP₂ (mp-9996)	0.4626	0.000	2
GaTe (mp-542812)	0.4079	0.000	2
In₅AgTe₈ (mp-569813)	0.5518	0.000	3
Mn(InTe₂)₂ (mp-675577)	0.5730	0.000	3
Tl₂CdTe₄ (mp-1025337)	0.5307	0.087	3
Tl₂CdTe₄ (mp-1025299)	0.5417	0.084	3
In₅AgSe₈ (mp-571103)	0.5630	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 8	U Values --
Pseudopotentials VASP PAW: Ge_d As	Final Energy/Atom -4.6924 eV
Corrected Energy -112.6186 eV How do we arrive at this value? -112.6186 eV = -112.6186 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	0.94 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 direct method Kohn-Sham functional GLLB-SC	1.00 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	1.34 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	1.40 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	0.40 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

23872
610599

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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

GeAs2

ID:

mp-17524

DOI:

10.17188/1192554

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

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

GeAs₂

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