material

VCoSb

ID:

mp-4076

DOI:

10.17188/1207823


Tags: Cobalt vanadium antimonide (1/1/1) Cobalt vanadium antimony (1/1/1) Vanadium cobalt antimonide (1/1/1)

Material Details

Final Magnetic Moment
1.000 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
-0.187 eV

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

Energy Above Hull / Atom
0.006 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
7.78 g/cm3

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

Decomposes To
V3Sb + VCo3 + CoSb3
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 305.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 305.6
Cu (mp-30) <1 0 0> <1 0 0> 0.002 169.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.004 271.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.008 305.6
Ni (mp-23) <1 1 0> <1 1 0> 0.009 192.1
C (mp-66) <1 1 0> <1 1 0> 0.010 144.1
Mg (mp-153) <1 1 1> <1 0 0> 0.011 271.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.017 271.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.024 176.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.030 176.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.032 271.7
WS2 (mp-224) <1 1 0> <1 1 1> 0.035 235.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.041 305.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.041 135.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.043 135.8
GaN (mp-804) <1 0 0> <1 1 0> 0.045 336.2
Mg (mp-153) <0 0 1> <1 1 1> 0.045 235.3
WS2 (mp-224) <1 1 1> <1 1 1> 0.048 235.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.052 169.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.053 96.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.055 271.7
AlN (mp-661) <0 0 1> <1 1 1> 0.064 58.8
Si (mp-149) <1 0 0> <1 0 0> 0.071 271.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.073 144.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.078 271.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.092 305.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.094 305.6
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.104 294.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.107 235.3
Ag (mp-124) <1 1 1> <1 0 0> 0.111 237.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.113 235.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.114 235.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.132 305.6
BN (mp-984) <0 0 1> <1 1 0> 0.154 192.1
C (mp-48) <1 1 1> <1 1 1> 0.164 235.3
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.168 203.7
Te2W (mp-22693) <0 1 1> <1 1 0> 0.170 288.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.170 169.8
GaN (mp-804) <1 1 1> <1 0 0> 0.183 271.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.191 305.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.198 96.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.205 135.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.211 169.8
C (mp-48) <1 0 0> <1 0 0> 0.213 305.6
Au (mp-81) <1 1 1> <1 0 0> 0.216 237.7
BN (mp-984) <1 1 0> <1 1 0> 0.221 336.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.235 96.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.238 169.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.243 271.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
236 93 93 0 0 0
93 236 93 0 0 0
93 93 236 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.6 -1.6 0 0 0
-1.6 5.5 -1.6 0 0 0
-1.6 -1.6 5.5 0 0 0
0 0 0 21.2 0 0
0 0 0 0 21.2 0
0 0 0 0 0 21.2
Shear Modulus GV
57 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: V_pv Co Sb
Final Energy/Atom
-6.9573 eV
Corrected Energy
-20.8718 eV
-20.8718 eV = -20.8718 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 164408
  • 164411
  • 624925
  • 107117
  • 53071

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)