material

BeVOs2

ID:

mp-867275

DOI:

10.17188/1311943


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
-0.257 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
14.45 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 310.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 172.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 172.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 275.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.009 310.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.014 238.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.014 238.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.015 146.3
GaTe (mp-542812) <1 0 0> <1 1 1> 0.020 179.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.020 137.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.021 238.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.022 310.3
Ag (mp-124) <1 0 0> <1 0 0> 0.022 34.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.023 172.4
Ag (mp-124) <1 1 0> <1 1 0> 0.023 48.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.026 310.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.027 310.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.027 59.7
Au (mp-81) <1 1 1> <1 0 0> 0.038 241.3
Al (mp-134) <1 0 0> <1 0 0> 0.038 275.8
AlN (mp-661) <0 0 1> <1 1 1> 0.050 59.7
Te2W (mp-22693) <0 1 1> <1 1 0> 0.058 292.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.060 275.8
Mg (mp-153) <0 0 1> <1 1 1> 0.074 238.8
Ag (mp-124) <1 1 1> <1 0 0> 0.080 241.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.080 137.9
WS2 (mp-224) <1 1 1> <1 1 1> 0.089 238.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.103 179.1
Mg (mp-153) <1 0 1> <1 0 0> 0.107 206.8
Au (mp-81) <1 0 0> <1 0 0> 0.110 34.5
Au (mp-81) <1 1 0> <1 1 0> 0.113 48.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.136 275.8
GaN (mp-804) <1 1 1> <1 0 0> 0.150 275.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.155 146.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.159 310.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.162 344.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.166 275.8
C (mp-66) <1 1 0> <1 1 0> 0.169 146.3
Cu (mp-30) <1 1 0> <1 1 0> 0.173 146.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.176 310.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.176 341.3
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.193 298.5
BN (mp-984) <0 0 1> <1 1 0> 0.194 292.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.198 275.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.205 341.3
GaN (mp-804) <0 0 1> <1 1 1> 0.208 238.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.210 172.4
Mg (mp-153) <1 1 1> <1 0 0> 0.214 275.8
GaN (mp-804) <1 0 0> <1 1 0> 0.225 341.3
Cu (mp-30) <1 0 0> <1 0 0> 0.226 172.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
397 221 221 0 0 0
221 397 221 0 0 0
221 221 397 0 0 0
0 0 0 132 0 0
0 0 0 0 132 0
0 0 0 0 0 132
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.5 -1.5 0 0 0
-1.5 4.2 -1.5 0 0 0
-1.5 -1.5 4.2 0 0 0
0 0 0 7.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 7.6
Shear Modulus GV
114 GPa
Bulk Modulus KV
280 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
280 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
280 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv V_pv Os_pv
Final Energy/Atom
-9.0677 eV
Corrected Energy
-36.2709 eV
-36.2709 eV = -36.2709 eV (uncorrected energy)

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)