material

V3O5

ID:

mp-622497

DOI:

10.17188/1278132


Tags: Vanadium oxide (3/5) - LT

Material Details

Final Magnetic Moment
20.000 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
-2.524 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
4.44 g/cm3

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

Decomposes To
Stable
Band Gap
0.989 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
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic

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]
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.007 156.0
C (mp-48) <1 1 0> <0 0 1> 0.027 331.4
AlN (mp-661) <1 0 0> <1 0 0> 0.034 156.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.043 260.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.055 201.6
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.072 73.0
Te2W (mp-22693) <0 1 1> <0 0 1> 0.073 294.6
Ag (mp-124) <1 0 0> <0 0 1> 0.076 294.6
BN (mp-984) <1 0 0> <1 0 0> 0.083 156.0
GaAs (mp-2534) <1 0 0> <1 0 -1> 0.086 264.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.087 184.1
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.087 229.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.091 156.0
ZnSe (mp-1190) <1 0 0> <1 0 -1> 0.093 264.5
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.097 73.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.097 260.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.098 156.0
Ge (mp-32) <1 0 0> <1 0 -1> 0.098 264.5
ZnO (mp-2133) <0 0 1> <1 0 -1> 0.109 264.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.110 221.0
GaN (mp-804) <1 1 0> <1 0 1> 0.130 145.9
LiF (mp-1138) <1 0 0> <1 0 -1> 0.136 264.5
KP(HO2)2 (mp-23959) <1 0 0> <0 1 1> 0.136 229.9
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.142 255.0
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.147 306.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 -1> 0.148 264.5
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.172 156.0
AlN (mp-661) <1 1 1> <1 0 0> 0.178 312.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.185 110.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.196 257.8
GdScO3 (mp-5690) <1 0 1> <1 1 -1> 0.203 171.1
ZnO (mp-2133) <1 1 1> <1 1 -1> 0.205 256.6
Al (mp-134) <1 1 0> <1 0 0> 0.206 208.0
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.210 264.5
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.211 264.5
Ni (mp-23) <1 1 1> <1 0 0> 0.212 260.1
CdS (mp-672) <1 0 1> <0 0 1> 0.213 331.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.227 208.0
Cu (mp-30) <1 1 1> <0 0 1> 0.233 184.1
C (mp-48) <1 0 0> <1 0 0> 0.237 156.0
TiO2 (mp-390) <0 0 1> <0 1 1> 0.242 229.9
SiC (mp-11714) <1 1 0> <0 1 0> 0.243 268.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.248 260.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 1> 0.251 229.9
TiO2 (mp-390) <1 0 0> <1 1 0> 0.264 255.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.281 110.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.281 291.9
C (mp-48) <1 0 1> <0 0 1> 0.286 294.6
C (mp-48) <1 1 1> <0 0 1> 0.309 331.4
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.311 145.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
327 130 112 0 -11 0
130 320 111 0 3 0
112 111 314 0 -6 0
0 0 0 84 0 6
-11 3 -6 0 60 0
0 0 0 6 0 86
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.3 -0.9 0 0.7 0
-1.3 4 -1 0 -0.5 0
-0.9 -1 3.9 0 0.3 0
0 0 0 12 0 -0.8
0.7 -0.5 0.3 0 16.8 0
0 0 0 -0.8 0 11.7
Shear Modulus GV
86 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
185 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
8
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O
Final Energy/Atom
-7.9434 eV
Corrected Energy
-288.4194 eV
-288.4194 eV = -254.1896 eV (uncorrected energy) - 20.1840 eV (MP Advanced Correction) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16445

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)