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
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 ↑ ↓

  • 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:
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
6.35
Poisson's Ratio
0.19

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
-112.6186 eV = -112.6186 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
0.94 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.00 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.34 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.40 eV
derivative discontinuity
functional
GLLB-SC
0.40 eV

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ICSD IDs
  • 23872
  • 610599

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)