material

V(CO3)2

ID:

mp-763352

DOI:

10.17188/1293435


Material Details

Final Magnetic Moment
1.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.941 eV

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

Energy Above Hull / Atom
0.081 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
2.58 g/cm3

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

Decomposes To
VO2 + CO2
Band Gap
1.303 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
R3 [148]
Hall
-R 3
Point Group
3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 265.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.000 183.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 265.2
C (mp-66) <1 1 1> <0 0 1> 0.000 265.2
CdS (mp-672) <0 0 1> <0 0 1> 0.001 61.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 142.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 265.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.001 156.9
C (mp-48) <0 0 1> <0 0 1> 0.003 142.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.003 142.8
Mg (mp-153) <0 0 1> <0 0 1> 0.004 61.2
InP (mp-20351) <1 1 1> <0 0 1> 0.005 61.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.009 61.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.015 313.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.016 313.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.017 183.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.017 183.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.018 265.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.018 61.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.019 61.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.028 265.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.030 163.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.032 326.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.042 265.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.044 265.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.048 183.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.051 313.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.051 156.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.052 265.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.054 102.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.055 306.0
Ge (mp-32) <1 0 0> <0 0 1> 0.065 367.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.066 142.8
AlN (mp-661) <1 0 1> <0 0 1> 0.067 265.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.072 102.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.075 313.8
Mg (mp-153) <1 1 0> <1 0 0> 0.078 313.8
Ag (mp-124) <1 1 1> <0 0 1> 0.080 265.2
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.081 306.0
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.082 156.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.086 367.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.104 367.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.104 61.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.105 20.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.105 265.2
C (mp-48) <1 0 1> <1 0 0> 0.106 78.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.110 156.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.110 244.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.117 183.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.118 156.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
112 27 0 -0 1 0
27 112 0 0 -1 0
0 0 17 0 -0 0
-0 0 0 -0 -0 -1
1 -1 -0 -0 -0 -0
0 0 0 -1 -0 43
Compliance Tensor Sij (10-12Pa-1)
9.4 -2.2 -0.1 -4.5 13.4 0
-2.2 9.4 -0.1 4.5 -13.4 0
-0.1 -0.1 59.7 0 0 0
-4.5 4.5 0 -2237.7 0 -26.8
13.4 -13.4 0 0 -2237.7 -9.1
0 0 0 -26.8 -9.1 23.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
-101.43
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
40
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv C O
Final Energy/Atom
-7.6347 eV
Corrected Energy
-74.6079 eV
-74.6079 eV = -68.7121 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 1.6820 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)