material

Ge3As4

ID:

mp-569600

DOI:

10.17188/1275173


Tags: Germanium arsenide - pseudocubic

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
Non-magnetic
Formation Energy / Atom
0.005 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.050 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
5.13 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
GeAs + GeAs2
Band Gap
0.155 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
P43m [215]
Hall
P 4 2 3
Point Group
43m
Crystal System
cubic

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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 30.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.000 43.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.000 52.6
C (mp-66) <1 1 0> <1 1 0> 0.001 343.9
Au (mp-81) <1 1 1> <1 1 1> 0.001 210.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.003 30.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.003 43.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.003 52.6
Ag (mp-124) <1 1 1> <1 1 1> 0.005 210.6
C (mp-48) <1 1 0> <1 1 0> 0.006 300.9
Cu (mp-30) <1 1 1> <1 1 1> 0.007 157.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.007 210.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.013 152.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.014 257.9
Mg (mp-153) <1 1 1> <1 1 0> 0.018 300.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.019 152.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.019 129.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.022 60.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.029 212.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.029 212.8
C (mp-48) <1 0 0> <1 1 0> 0.030 171.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.031 43.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.036 171.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.037 210.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.038 152.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.041 210.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.048 210.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.048 257.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.050 334.4
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.054 212.8
Mg (mp-153) <0 0 1> <1 0 0> 0.055 212.8
Ni (mp-23) <1 0 0> <1 0 0> 0.060 60.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.062 152.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.062 243.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.064 152.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.066 243.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.066 343.9
Mg (mp-153) <1 1 0> <1 1 0> 0.067 86.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.069 129.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.070 212.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.075 157.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.080 91.2
GaN (mp-804) <1 1 1> <1 1 0> 0.096 300.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.102 152.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.104 60.8
Si (mp-149) <1 0 0> <1 0 0> 0.105 30.4
GaN (mp-804) <1 0 0> <1 0 0> 0.105 273.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.110 86.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.111 30.4
Al (mp-134) <1 1 0> <1 1 0> 0.111 257.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 33 33 0 0 0
33 76 33 0 0 0
33 33 76 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
17.9 -5.4 -5.4 0 0 0
-5.4 17.9 -5.4 0 0 0
-5.4 -5.4 17.9 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Shear Modulus GV
29 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.47713 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.47713 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.47713
Piezoelectric Modulus ‖eijmax
0.27547 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Ge_d As
Final Energy/Atom
-4.6376 eV
Corrected Energy
-32.4634 eV
-32.4634 eV = -32.4634 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163833

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)