material

V3Co

ID:

mp-1585

DOI:

10.17188/1191419


Tags: Cobalt vanadium (1/3)

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
Unknown
Formation Energy / Atom
-0.198 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
6.99 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
Pm3n [223]
Hall
-P 4n 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]
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.000 262.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 21.6
Ag (mp-124) <1 0 0> <1 0 0> 0.000 86.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 37.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.001 112.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.001 91.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.003 238.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.004 91.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.008 244.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.008 244.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.009 173.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.015 61.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.016 43.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.022 194.8
Ni (mp-23) <1 1 1> <1 1 1> 0.023 149.9
SiC (mp-7631) <1 1 1> <1 1 0> 0.023 244.9
Al (mp-134) <1 1 1> <1 1 1> 0.024 112.5
Al (mp-134) <1 1 0> <1 1 0> 0.024 91.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.025 336.7
Au (mp-81) <1 0 0> <1 0 0> 0.025 86.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.052 194.8
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.068 262.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.075 262.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.083 262.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.086 194.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.094 262.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.097 37.5
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.098 187.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.103 61.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.110 122.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.113 91.8
Cu (mp-30) <1 1 0> <1 1 0> 0.120 336.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.122 43.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.123 183.6
AlN (mp-661) <1 1 0> <1 1 0> 0.123 244.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.127 108.2
AlN (mp-661) <1 0 0> <1 0 0> 0.142 281.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.153 91.8
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.168 187.4
TiO2 (mp-390) <1 0 0> <1 1 0> 0.178 336.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.183 194.8
NaCl (mp-22862) <1 0 0> <1 1 1> 0.187 262.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.206 129.9
Mg (mp-153) <0 0 1> <1 1 1> 0.207 112.5
BN (mp-984) <0 0 1> <1 1 0> 0.218 153.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.224 61.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.226 151.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.238 43.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.239 91.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.263 61.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
409 112 112 0 0 0
112 409 112 0 0 0
112 112 409 0 0 0
0 0 0 90 0 0
0 0 0 0 90 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.6 -0.6 0 0 0
-0.6 2.8 -0.6 0 0 0
-0.6 -0.6 2.8 0 0 0
0 0 0 11.2 0 0
0 0 0 0 11.2 0
0 0 0 0 0 11.2
Shear Modulus GV
113 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv Co
Final Energy/Atom
-8.7836 eV
Corrected Energy
-70.2687 eV
-70.2687 eV = -70.2687 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625530
  • 102716

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)