material

V2O3

ID:

mp-18937

DOI:

10.17188/1193672


Tags: Vanadium(III) oxide Karelianite low Divanadium(III) oxide Vanadium oxide (2/3) Karelianite High pressure experimental phase

Material Details

Final Magnetic Moment
8.000 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
-2.519 eV

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

Energy Above Hull / Atom
0.012 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
4.63 g/cm3

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

Decomposes To
V2O3
Band Gap
0.541 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 273.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 273.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.002 68.3
Mg (mp-153) <0 0 1> <0 0 1> 0.009 273.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.009 204.8
C (mp-48) <0 0 1> <0 0 1> 0.013 68.3
Cu (mp-30) <1 1 1> <0 0 1> 0.015 22.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.017 22.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.018 68.3
Au (mp-81) <1 1 1> <0 0 1> 0.034 91.0
AlN (mp-661) <1 1 1> <1 1 1> 0.036 255.1
Cu (mp-30) <1 0 0> <0 0 1> 0.042 250.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.042 159.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.043 217.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.059 217.3
CdS (mp-672) <1 0 1> <1 0 1> 0.060 227.8
Mg (mp-153) <1 0 1> <0 0 1> 0.060 318.5
AlN (mp-661) <1 0 0> <0 0 1> 0.066 204.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.077 295.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.082 217.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.083 144.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.086 159.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.092 341.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.092 159.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.093 295.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.095 159.3
AlN (mp-661) <0 0 1> <0 0 1> 0.099 159.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.104 289.8
SiC (mp-11714) <1 1 0> <0 0 1> 0.106 273.0
Ag (mp-124) <1 1 1> <0 0 1> 0.108 91.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.112 295.8
BN (mp-984) <0 0 1> <0 0 1> 0.118 204.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.124 341.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.132 125.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.149 364.0
Si (mp-149) <1 1 0> <0 0 1> 0.154 341.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.161 341.3
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.164 341.3
AlN (mp-661) <1 0 1> <1 0 1> 0.165 303.7
Ag (mp-124) <1 1 0> <0 0 1> 0.167 364.0
Ni (mp-23) <1 1 1> <0 0 1> 0.174 273.0
SiC (mp-8062) <1 1 0> <1 0 0> 0.179 217.3
C (mp-66) <1 1 0> <1 0 0> 0.181 72.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.187 91.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.190 217.3
InAs (mp-20305) <1 1 0> <1 0 0> 0.197 217.3
CdSe (mp-2691) <1 1 0> <1 0 0> 0.199 217.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.204 68.3
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.211 217.3
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.217 227.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
308 162 143 8 -0 -0
162 308 143 -8 0 -0
143 143 308 -0 0 -0
8 -8 -0 86 -0 0
-0 0 0 -0 86 8
-0 -0 -0 0 8 73
Compliance Tensor Sij (10-12Pa-1)
4.9 -2 -1.4 -0.6 0 0
-2 4.9 -1.4 0.6 0 0
-1.4 -1.4 4.5 0 0 0
-0.6 0.6 0 11.8 0 0
0 0 0 0 11.8 -1.2
0 0 0 0 -1.2 13.8
Shear Modulus GV
81 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
202 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VCrO3 (mp-775827) 0.1020 0.009 3
VCrO3 (mp-770779) 0.1072 0.006 3
VCrO3 (mp-770778) 0.1034 0.010 3
VCrO3 (mp-768065) 0.1065 0.008 3
VCrO3 (mp-769640) 0.1031 0.007 3
Mg2VWO6 (mvc-5881) 0.3394 0.031 4
Mg2TiWO6 (mvc-5939) 0.3714 0.062 4
Mg2CrWO6 (mvc-5960) 0.3761 0.048 4
InNi2SbO6 (mp-1078367) 0.2584 0.000 4
ScNi2SbO6 (mp-1078244) 0.2973 0.000 4
Mn2O3 (mp-770543) 0.0589 0.059 2
V2O3 (mp-714863) 0.0153 0.012 2
V2O3 (mp-562005) 0.0143 0.013 2
Fe2O3 (mp-714977) 0.0936 0.000 2
Al2O3 (mp-1143) 0.0627 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.6195 0.075 5
Li4Cr2TeWO12 (mp-775566) 0.7457 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.6975 0.059 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

All of the chemicals used were analytical grade reagents purchased from Shanghai Chemical Company and were used without further purification. In a typical procedure for synthesizing precursor VEG, NH4 [...]
Phase equilibrium relations in the V2O3-La2O3 system were investigated by X-ray powder diffraction and metallographic techniques. Binary mixtures, prepared from high-purity V2O3 and La2O3 powders, wer [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition V2O3.

Text computed by synthesisproject.org.

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: O V_pv
Final Energy/Atom
-8.0194 eV
Corrected Energy
-91.1358 eV
-91.1358 eV = -80.1941 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 647605
  • 95760
  • 647629
  • 1873
  • 64786
  • 64796
  • 25780
  • 201106
  • 1869
  • 6286
  • 647636
  • 201107
  • 1872
  • 95762
  • 97442
  • 95761
  • 1473
  • 94768
  • 201109
  • 201108
  • 1874
  • 1870
  • 647614
Submitted by
User remarks:
  • High pressure experimental phase
  • Vanadium(III) oxide - HT
  • Karelianite

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)