material

VOs

ID:

mp-12778

DOI:

10.17188/1189185


Tags: Vanadium osmium (1/1)

Material Details

Final Magnetic Moment
0.003 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.234 eV

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

Energy Above Hull / Atom
0.004 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
14.49 g/cm3

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

Decomposes To
Os + V3Os
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
C (mp-48) <0 0 1> <1 1 1> 0.002 15.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.012 245.7
GaN (mp-804) <1 1 0> <1 1 0> 0.019 116.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.025 284.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.026 73.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.027 103.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.028 164.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.038 142.2
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.039 193.9
Mg (mp-153) <1 0 0> <1 1 0> 0.041 116.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.047 82.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.049 116.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.049 118.9
AlN (mp-661) <0 0 1> <1 1 1> 0.049 110.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.052 205.9
Si (mp-149) <1 0 0> <1 0 0> 0.057 118.9
Si (mp-149) <1 1 1> <1 1 1> 0.060 205.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.066 38.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.066 245.7
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.069 271.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.070 265.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.073 210.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.077 192.0
Mg (mp-153) <1 1 0> <1 1 0> 0.086 116.4
Al (mp-134) <1 0 0> <1 0 0> 0.103 82.3
Ge (mp-32) <1 0 0> <1 0 0> 0.110 164.6
TiO2 (mp-390) <1 1 1> <1 1 0> 0.110 323.2
C (mp-48) <1 1 1> <1 0 0> 0.110 100.6
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.113 269.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.113 18.3
AlN (mp-661) <1 1 0> <1 1 1> 0.118 190.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.118 25.9
Ge (mp-32) <1 1 0> <1 1 0> 0.122 142.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.126 73.1
Ni (mp-23) <1 1 0> <1 1 0> 0.128 51.7
Ni (mp-23) <1 1 1> <1 1 1> 0.129 63.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.132 91.4
GaN (mp-804) <0 0 1> <1 1 1> 0.142 63.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.144 320.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.185 349.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.199 245.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.200 284.5
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.200 129.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.218 82.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.236 82.3
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.243 158.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.244 245.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.249 173.7
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.258 192.0
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.262 181.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
399 226 226 0 0 0
226 399 226 0 0 0
226 226 399 0 0 0
0 0 0 139 0 0
0 0 0 0 139 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.5 -1.5 0 0 0
-1.5 4.3 -1.5 0 0 0
-1.5 -1.5 4.3 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.2
Shear Modulus GV
118 GPa
Bulk Modulus KV
284 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
284 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
284 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: V_pv Os_pv
Final Energy/Atom
-10.3814 eV
Corrected Energy
-20.7628 eV
-20.7628 eV = -20.7628 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150935

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)