material

V2GeC
ID:

mp-9957
DOI:

10.17188/1317057

Tags: Vanadium germanium carbide (2/1/1)

Material Details

Final Magnetic Moment
0.027 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.487 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
6.47 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 42919 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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 1 1> <0 0 1> 0.000 70.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 23.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 196.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 196.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.002 125.9
Ni (mp-23) <1 1 1> <0 0 1> 0.003 149.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.007 31.5
BN (mp-984) <0 0 1> <0 0 1> 0.009 70.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.018 23.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.019 244.0
Al (mp-134) <1 1 1> <0 0 1> 0.022 196.7
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.023 220.3
Al (mp-134) <1 0 0> <1 0 0> 0.024 146.7
AlN (mp-661) <0 0 1> <0 0 1> 0.025 102.3
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.026 228.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.030 146.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.035 31.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.037 251.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.039 220.3
InP (mp-20351) <1 1 1> <0 0 1> 0.045 244.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.049 141.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.054 102.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.065 196.7
GaTe (mp-542812) <0 1 0> <0 0 1> 0.065 188.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.075 125.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.079 330.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.080 220.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.080 141.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.081 196.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.084 220.3
Mg (mp-153) <1 0 0> <0 0 1> 0.087 149.5
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.092 322.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.110 346.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.111 212.5
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.112 322.6
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.119 220.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.124 346.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.129 149.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.129 322.6
C (mp-66) <1 0 0> <0 0 1> 0.142 141.6
Ni (mp-23) <1 1 0> <0 0 1> 0.148 157.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.150 346.3
CdS (mp-672) <1 0 1> <0 0 1> 0.151 165.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.165 220.3
C (mp-48) <1 0 0> <1 1 0> 0.170 190.6
InP (mp-20351) <1 0 0> <0 0 1> 0.174 251.8
Te2W (mp-22693) <1 0 0> <0 0 1> 0.178 291.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.180 183.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.182 188.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.206 244.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
290 119 130 0 0 0
119 290 130 0 0 0
130 130 277 0 0 0
0 0 0 140 0 0
0 0 0 0 140 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.2 -1.6 0 0 0
-1.2 4.7 -1.6 0 0 0
-1.6 -1.6 5.1 0 0 0
0 0 0 7.1 0 0
0 0 0 0 7.1 0
0 0 0 0 0 11.7
Shear Modulus GV
105 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr2GeC (mp-922991) 0.1450 0.000 3
Cr2SiC (mp-1078494) 0.1252 0.118 3
Cr2GeC (mp-19821) 0.1502 0.000 3
CsTmS2 (mp-1078990) 0.1312 0.000 3
CsLuS2 (mp-1087532) 0.0923 0.000 3
AlCl3 (mp-25470) 0.6501 0.909 2
PbI2 (mp-672671) 0.7173 0.008 2
Ni2H (mp-753890) 0.7082 0.025 2
VS2 (mvc-12727) 0.7254 0.073 2
Ti2O (mp-1215) 0.6729 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: V_pv Ge_d C
Final Energy/Atom
-8.4889 eV
Corrected Energy
-67.9112 eV
-67.9112 eV = -67.9112 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 166031
  • 42919
Submitted by
User remarks:
  • Vanadium germanium carbide (2/1/1)

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)