material

CdGeAs2

ID:

mp-4953

DOI:

10.17188/1208508


Tags: Cadmium germanium arsenide - 0.006wt% Mn-doped Cadmium germanium arsenide - 0.49wt% Mn-doped Cadmium germanium arsenide (1/1/2) Cadmium germanium arsenide (1/1/2) - HT Cadmium germanium arsenide Cadmium germanium arsenide - 0.89wt% Mn-doped

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
-0.092 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
5.27 g/cm3

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

Decomposes To
Stable
Band Gap
0.031 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]
Al (mp-134) <1 0 0> <0 0 1> 0.000 146.9
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.005 157.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.005 197.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.010 146.9
C (mp-66) <1 0 0> <0 0 1> 0.013 330.5
C (mp-48) <0 0 1> <1 1 1> 0.013 105.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.021 139.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.027 293.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.035 73.4
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.042 157.6
Ni (mp-23) <1 1 0> <1 0 1> 0.042 157.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.048 330.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.050 293.8
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.053 315.2
Cu (mp-30) <1 0 0> <0 0 1> 0.055 330.5
AlN (mp-661) <0 0 1> <0 0 1> 0.074 293.8
Mg (mp-153) <1 1 0> <1 0 1> 0.074 315.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.081 293.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.085 36.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.091 293.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.091 293.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.091 73.4
Ni (mp-23) <1 1 1> <1 1 1> 0.094 105.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.097 293.8
C (mp-48) <1 1 0> <0 0 1> 0.098 330.5
GaN (mp-804) <1 0 0> <0 0 1> 0.110 183.6
Mg (mp-153) <1 0 0> <0 0 1> 0.122 183.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.128 278.9
Ge (mp-32) <1 0 0> <0 0 1> 0.146 293.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.148 146.9
Si (mp-149) <1 0 0> <0 0 1> 0.156 146.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.156 183.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.167 36.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.168 146.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.192 278.9
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.192 78.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.200 220.3
GaN (mp-804) <1 1 0> <1 0 1> 0.202 315.2
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.216 315.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.223 257.1
C (mp-48) <1 0 1> <0 0 1> 0.223 220.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.226 146.9
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.236 220.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.245 110.2
KCl (mp-23193) <1 1 0> <1 0 1> 0.254 236.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.255 257.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.279 257.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.279 293.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.291 278.9
GaSe (mp-1943) <1 1 0> <1 0 1> 0.292 236.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
78 39 41 0 -0 0
39 78 41 0 -0 0
41 41 71 0 -0 0
0 0 0 36 0 -0
-0 -0 -0 0 36 0
0 0 0 -0 0 34
Compliance Tensor Sij (10-12Pa-1)
19.9 -5.5 -8.3 0 0 0
-5.5 19.9 -8.3 0 0 0
-8.3 -8.3 23.7 0 0 0
0 0 0 27.6 0 0
0 0 0 0 27.6 0
0 0 0 0 0 29.1
Shear Modulus GV
28 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.65
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ge_d As Cd
Final Energy/Atom
-3.8052 eV
Corrected Energy
-30.4416 eV
-30.4416 eV = -30.4416 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16736
  • 609947
  • 22185
  • 657298
  • 42098
  • 609942
  • 609945
  • 609944
  • 153593
  • 153594
  • 153595
  • 609951

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)