material

VTc2Ge

ID:

mp-865482

DOI:

10.17188/1310761


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
-0.305 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
9.47 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 0 0> <1 0 0> 0.000 332.1
Ni (mp-23) <1 1 0> <1 1 0> 0.000 52.2
Ni (mp-23) <1 1 1> <1 1 1> 0.000 63.9
Au (mp-81) <1 0 0> <1 0 0> 0.004 295.2
Ag (mp-124) <1 0 0> <1 0 0> 0.012 295.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.031 295.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.032 255.7
Al (mp-134) <1 0 0> <1 0 0> 0.034 147.6
Al (mp-134) <1 1 0> <1 1 0> 0.035 208.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.039 255.7
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.052 191.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.062 156.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.072 295.2
AlN (mp-661) <0 0 1> <1 0 0> 0.072 295.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.101 147.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.106 208.8
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.121 295.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.129 156.6
GaN (mp-804) <1 0 0> <1 0 0> 0.135 184.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.138 255.7
Ni (mp-23) <1 0 0> <1 1 0> 0.155 261.0
Ge (mp-32) <1 0 0> <1 0 0> 0.175 295.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.178 295.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.178 147.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.181 255.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.183 255.7
LaF3 (mp-905) <1 0 0> <1 1 1> 0.188 319.6
Si (mp-149) <1 0 0> <1 0 0> 0.192 147.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.206 73.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.216 104.4
Mg (mp-153) <1 0 0> <1 0 0> 0.220 184.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.238 184.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.253 332.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.259 208.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.265 208.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.268 221.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.289 221.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.314 147.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.328 208.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.331 258.3
LiF (mp-1138) <1 1 1> <1 1 1> 0.333 255.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.334 255.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.360 258.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.376 36.9
Mg (mp-153) <1 1 0> <1 1 0> 0.393 313.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.393 52.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.397 73.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.413 258.3
C (mp-66) <1 1 0> <1 1 0> 0.432 313.2
C (mp-48) <1 0 1> <1 0 0> 0.448 221.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 197 197 0 0 0
197 325 197 0 0 0
197 197 325 0 0 0
0 0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 112
Compliance Tensor Sij (10-12Pa-1)
5.7 -2.1 -2.1 0 0 0
-2.1 5.7 -2.1 0 0 0
-2.1 -2.1 5.7 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.9
Shear Modulus GV
93 GPa
Bulk Modulus KV
239 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
239 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
239 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: V_pv Tc_pv Ge_d
Final Energy/Atom
-8.9098 eV
Corrected Energy
-35.6394 eV
-35.6394 eV = -35.6394 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)