material

V2C

ID:

mp-1008632

DOI:

10.17188/1325089


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
-0.455 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.022 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
5.76 g/cm3

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

Decomposes To
V2C
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 137.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.001 232.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.003 94.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.004 94.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 21.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.005 225.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.015 94.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.017 116.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.017 225.0
BN (mp-984) <0 0 1> <0 0 1> 0.018 21.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.024 116.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.024 195.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.025 29.0
TiO2 (mp-390) <1 1 0> <1 0 1> 0.025 104.8
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.030 87.1
Te2W (mp-22693) <1 1 0> <1 0 1> 0.030 224.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.037 50.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.054 232.2
Ge (mp-32) <1 0 0> <0 0 1> 0.058 232.2
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.063 224.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.067 232.2
BN (mp-984) <1 0 1> <0 0 1> 0.072 79.8
BN (mp-984) <1 1 1> <1 0 1> 0.074 134.7
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.074 90.7
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.078 130.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.083 116.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.083 29.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.085 29.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.086 314.2
SiC (mp-7631) <1 0 1> <1 0 1> 0.090 239.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.091 232.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.094 87.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.103 152.4
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.104 152.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.106 87.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.106 225.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.108 137.9
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.131 232.2
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.133 166.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.140 78.6
GaSe (mp-1943) <1 0 1> <0 0 1> 0.142 137.9
Cu (mp-30) <1 1 0> <1 0 1> 0.145 74.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.149 181.4
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.149 204.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.150 50.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.152 91.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.162 209.5
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.167 164.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.169 65.3
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.183 274.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
436 127 99 41 0 0
127 436 99 -41 -0 0
99 99 448 0 0 0
41 -41 0 47 0 -0
0 -0 0 0 47 41
0 0 0 -0 41 155
Compliance Tensor Sij (10-12Pa-1)
3.1 -1.1 -0.4 -3.7 0 0
-1.1 3.1 -0.4 3.7 0 0
-0.4 -0.4 2.4 0 0 0
-3.7 3.7 0 28 0 0
0 0 0 0 28 -7.5
0 0 0 0 -7.5 8.4
Shear Modulus GV
116 GPa
Bulk Modulus KV
219 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
219 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
219 GPa
Elastic Anisotropy
4.12
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
196
U Values
--
Pseudopotentials
VASP PAW: V_pv C
Final Energy/Atom
-9.5822 eV
Corrected Energy
-28.7466 eV
-28.7466 eV = -28.7466 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
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  • MP user submission

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)