material

GeAs2
ID:

mp-17524
DOI:

10.17188/1192554

Tags: Germanium arsenide (1/2)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.041 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
0.721 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

Electronic Structure

Topological data for ICSD ID 23872 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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 GV
15 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
6.34
Poisson's Ratio
0.19

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
13.33 0.00 0.00
0.00 10.92 0.00
0.00 0.00 15.11
Dielectric Tensor εij (total)
14.49 0.00 0.00
0.00 11.20 0.00
0.00 0.00 16.05
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
13.12
Polycrystalline dielectric constant εpoly
(total)
13.91
Refractive Index n
3.62
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn(InTe2)2 (mp-675577) 0.5629 0.004 3
Li2WS4 (mp-861184) 0.5585 0.039 3
Zn(InSe2)2 (mp-34169) 0.5615 0.001 3
Rb2Zn3O4 (mp-29606) 0.5030 0.000 3
K2Zn3O4 (mp-28371) 0.5674 0.000 3
SrCu2SnS4 (mp-17322) 0.7007 0.007 4
ZnAgPS4 (mp-558807) 0.6876 0.000 4
In2Ag2GeSe6 (mp-505607) 0.6730 0.018 4
In2Ag2GeS6 (mp-560386) 0.6687 0.011 4
SrCu2SnS4 (mp-16988) 0.7022 0.007 4
GeAs (mp-9548) 0.4533 0.003 2
SiAs2 (mp-978553) 0.1740 0.000 2
SiP2 (mp-9996) 0.5546 0.000 2
GaTe (mp-542812) 0.4089 0.003 2
GeP (mp-1095275) 0.5204 0.017 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ge_d As
Final Energy/Atom
-4.6882 eV
Corrected Energy
-112.5158 eV
Uncorrected energy = -112.5158 eV Corrected energy = -112.5158 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 610601
  • 610599
  • 23872
Submitted by
User remarks:
  • Germanium arsenide (1/2)

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)