material

V(CO3)2

ID:

mp-762227

DOI:

10.17188/1292507


Material Details

Final Magnetic Moment
0.996 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
-1.933 eV

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

Energy Above Hull / Atom
0.084 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
2.64 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
1.289 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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 20.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 260.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 240.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.005 180.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.007 260.5
GaN (mp-804) <0 0 1> <0 0 1> 0.009 80.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.012 310.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.013 155.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.015 160.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.017 310.2
CdS (mp-672) <1 0 0> <1 0 0> 0.024 232.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.024 180.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.025 180.4
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.028 310.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.031 260.5
Au (mp-81) <1 0 0> <0 0 1> 0.037 140.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.038 60.1
TiO2 (mp-390) <1 1 0> <1 0 0> 0.044 155.1
AlN (mp-661) <0 0 1> <0 0 1> 0.045 60.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.045 180.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.048 100.2
GaTe (mp-542812) <0 0 1> <0 0 1> 0.049 300.6
CdS (mp-672) <1 0 1> <0 0 1> 0.051 260.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.052 310.2
C (mp-48) <0 0 1> <0 0 1> 0.055 140.3
Ni (mp-23) <1 0 0> <0 0 1> 0.062 220.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.065 310.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.066 160.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.067 260.5
Ag (mp-124) <1 0 0> <0 0 1> 0.068 140.3
LaF3 (mp-905) <1 1 0> <0 0 1> 0.068 280.6
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.071 134.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.076 260.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.086 260.5
Ni (mp-23) <1 1 1> <0 0 1> 0.087 260.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.088 180.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.097 360.8
C (mp-66) <1 1 1> <0 0 1> 0.097 260.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.097 232.6
CdS (mp-672) <0 0 1> <0 0 1> 0.098 60.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.105 140.3
Cu (mp-30) <1 1 0> <0 0 1> 0.107 300.6
Mg (mp-153) <0 0 1> <0 0 1> 0.126 60.1
InP (mp-20351) <1 1 1> <0 0 1> 0.127 60.1
BN (mp-984) <0 0 1> <0 0 1> 0.133 240.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.138 180.4
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.140 134.3
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.155 300.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.162 320.7
Au (mp-81) <1 1 0> <0 0 1> 0.166 100.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
111 28 0 -0 -1 0
28 111 0 0 1 0
0 0 10 -0 0 0
-0 0 -0 -1 -0 1
-1 1 0 -0 -1 -0
0 0 0 1 -0 42
Compliance Tensor Sij (10-12Pa-1)
9.5 -2.3 -0.1 -5.3 -7.1 0
-2.3 9.5 -0.1 5.3 7.1 0
-0.1 -0.1 100.7 0 0 0
-5.3 5.3 0 -948.1 0 14.3
-7.1 7.1 0 0 -948.1 -10.7
0 0 0 14.3 -10.7 23.5
Shear Modulus GV
22 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
-3 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
-39.32
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2Cr3(CO3)6 (mp-763398) 0.6154 0.051 4
Li2V3(CO3)6 (mp-763569) 0.6085 0.051 4
LiV2(CO3)4 (mp-763717) 0.5763 0.050 4
Co(NO3)2 (mp-542071) 0.4730 0.000 3
V(CO3)2 (mp-762249) 0.5261 0.062 3
V(CO3)2 (mp-763352) 0.3152 0.077 3
Mn(CO3)2 (mp-768036) 0.4087 0.068 3
Fe(CO3)2 (mp-769642) 0.3439 0.061 3
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv C O
Final Energy/Atom
-7.6274 eV
Corrected Energy
-74.5428 eV
-74.5428 eV = -68.6470 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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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)