material

V3Ge

ID:

mp-1221

DOI:

10.17188/1188652


Tags: Germanium vanadium (1/3) Vanadium germanium (3/1) Vanadium germanide (3/1)

Material Details

Final Magnetic Moment
-1.442 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
-0.337 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
6.91 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
Pm3n [223]
Hall
-P 4n 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%)

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]
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 204.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 157.5
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 157.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 128.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.000 113.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.001 227.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 157.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.011 90.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.014 157.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.014 128.6
Ni (mp-23) <1 1 1> <1 1 1> 0.026 275.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.028 128.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.029 289.3
Cu (mp-30) <1 1 1> <1 1 1> 0.041 157.5
Ni (mp-23) <1 1 0> <1 1 0> 0.046 192.9
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.048 275.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.053 159.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.055 113.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.069 227.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.070 181.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.075 353.6
GaTe (mp-542812) <1 0 0> <1 1 0> 0.092 225.0
C (mp-48) <1 0 1> <1 1 0> 0.098 160.7
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.116 225.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.117 321.4
C (mp-66) <1 0 0> <1 0 0> 0.123 113.6
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.130 204.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.134 353.6
Si (mp-149) <1 1 1> <1 1 1> 0.146 157.5
Si (mp-149) <1 1 0> <1 1 0> 0.147 128.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.157 157.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.157 128.6
GaN (mp-804) <0 0 1> <1 1 1> 0.163 118.1
Mg (mp-153) <1 1 0> <1 1 0> 0.170 257.1
Te2W (mp-22693) <1 1 1> <1 1 0> 0.173 225.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.174 295.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.178 289.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.184 353.6
Ag (mp-124) <1 1 1> <1 1 1> 0.203 118.1
AlN (mp-661) <0 0 1> <1 1 0> 0.204 128.6
Ag (mp-124) <1 1 0> <1 1 0> 0.204 96.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.205 113.6
C (mp-48) <0 0 1> <1 0 0> 0.215 181.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.216 113.6
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.220 275.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.221 157.5
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.221 275.6
C (mp-66) <1 1 1> <1 1 1> 0.222 157.5
AlN (mp-661) <1 1 1> <1 0 0> 0.223 113.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.224 118.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
264 144 144 0 0 0
144 264 144 0 0 0
144 144 264 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
6.2 -2.2 -2.2 0 0 0
-2.2 6.2 -2.2 0 0 0
-2.2 -2.2 6.2 0 0 0
0 0 0 19.7 0 0
0 0 0 0 19.7 0
0 0 0 0 0 19.7
Shear Modulus GV
54 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv Ge_d
Final Energy/Atom
-8.3006 eV
Corrected Energy
-66.4047 eV
-66.4047 eV = -66.4047 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638082
  • 638083
  • 638087
  • 638090
  • 603983
  • 638096
  • 638097
  • 638099
  • 56052
  • 638101
  • 638102
  • 638103
  • 638105
  • 20212
  • 638106
  • 638107

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)