material

ZnGeAs2

ID:

mp-4008

DOI:

10.17188/1207725


Tags: Zinc germanium arsenide Germanium zinc arsenide

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
-0.162 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
5.07 g/cm3

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

Decomposes To
Stable
Band Gap
0.012 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
Crystal System
tetragonal

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]
Ge (mp-32) <1 0 0> <0 0 1> 0.001 33.2
C (mp-66) <1 0 0> <0 0 1> 0.002 165.8
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.004 220.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.004 33.2
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.007 220.2
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.013 232.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.016 33.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.016 33.2
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.022 66.3
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.024 262.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.031 232.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.034 262.0
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.036 165.8
Ni (mp-23) <1 1 0> <1 1 0> 0.037 277.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.040 131.0
Al (mp-134) <1 1 0> <1 1 0> 0.046 92.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.054 185.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.057 92.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.060 232.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.060 185.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.060 232.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.063 185.2
C (mp-48) <0 0 1> <1 1 1> 0.068 295.1
BN (mp-984) <0 0 1> <0 0 1> 0.069 265.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.074 92.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.075 165.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.081 92.6
Te2W (mp-22693) <0 0 1> <1 0 1> 0.089 220.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.090 165.8
Cu (mp-30) <1 0 0> <0 0 1> 0.100 66.3
AlN (mp-661) <1 0 1> <0 0 1> 0.103 199.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.107 92.6
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.131 295.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.132 185.2
Al (mp-134) <1 0 0> <0 0 1> 0.132 33.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.133 277.9
Ge (mp-32) <1 1 0> <1 1 0> 0.136 92.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.138 277.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.139 165.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.146 132.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.150 277.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.163 232.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.165 277.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.170 327.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.176 262.0
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.181 196.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.189 131.0
BN (mp-984) <1 0 0> <1 1 1> 0.202 98.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.204 33.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.208 92.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 42 44 0 0 0
42 95 44 0 0 0
44 44 95 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
14.6 -4.3 -4.8 0 0 0
-4.3 14.6 -4.8 0 0 0
-4.8 -4.8 14.9 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 21.1
Shear Modulus GV
39 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Zn Ge_d As
Final Energy/Atom
-3.9650 eV
Corrected Energy
-31.7198 eV
-31.7198 eV = -31.7198 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 610626
  • 610627
  • 22180
  • 657301
  • 68324
  • 16735

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)