material

VCoSi

ID:

mp-21371

DOI:

10.17188/1196815


Tags: Vanadium cobalt silicon Vanadium cobalt silicide (1/1/1)

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
-0.602 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
6.33 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.014 218.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.032 137.8
SiC (mp-11714) <1 1 1> <0 1 0> 0.032 218.5
C (mp-48) <0 0 1> <1 0 0> 0.032 163.0
InP (mp-20351) <1 0 0> <0 0 1> 0.034 105.9
Al (mp-134) <1 0 0> <1 1 1> 0.036 311.7
C (mp-66) <1 0 0> <0 0 1> 0.037 63.6
GaSe (mp-1943) <1 0 1> <1 1 1> 0.047 207.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.054 190.7
KCl (mp-23193) <1 1 1> <1 0 0> 0.062 285.3
LiNbO3 (mp-3731) <1 1 0> <0 1 1> 0.064 128.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.066 163.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.067 218.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.073 296.6
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.084 155.9
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.095 311.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.096 127.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.107 190.7
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.112 91.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.123 317.8
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.124 72.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.127 218.5
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.129 354.5
SiC (mp-7631) <0 0 1> <0 1 0> 0.130 267.1
CdSe (mp-2691) <1 1 0> <0 1 0> 0.131 218.5
PbSe (mp-2201) <1 1 0> <0 1 0> 0.134 218.5
SiC (mp-11714) <0 0 1> <0 1 0> 0.136 267.1
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.140 267.1
AlN (mp-661) <0 0 1> <1 0 0> 0.148 163.0
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.151 218.5
SiC (mp-11714) <1 1 0> <0 1 0> 0.154 218.5
GaN (mp-804) <0 0 1> <0 1 1> 0.155 161.1
CdS (mp-672) <1 0 0> <1 1 0> 0.157 142.3
InAs (mp-20305) <1 0 0> <1 1 0> 0.158 189.8
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.160 311.7
TiO2 (mp-390) <0 0 1> <1 1 0> 0.165 189.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.171 285.3
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.174 189.8
Au (mp-81) <1 1 1> <1 0 0> 0.194 122.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.194 169.5
C (mp-66) <1 1 0> <0 1 0> 0.201 72.8
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.201 96.7
Ni (mp-23) <1 1 0> <0 0 1> 0.204 105.9
Au (mp-81) <1 0 0> <0 0 1> 0.209 105.9
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.214 148.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.223 275.4
Ga2O3 (mp-886) <1 1 1> <0 1 1> 0.238 257.8
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.238 203.8
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.240 218.5
GaSe (mp-1943) <1 0 0> <1 0 1> 0.251 137.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
333 119 159 0 0 0
119 374 164 0 0 0
159 164 297 0 0 0
0 0 0 120 0 0
0 0 0 0 149 0
0 0 0 0 0 122
Compliance Tensor Sij (10-12Pa-1)
4.1 -0.4 -1.9 0 0 0
-0.4 3.6 -1.7 0 0 0
-1.9 -1.7 5.4 0 0 0
0 0 0 8.3 0 0
0 0 0 0 6.7 0
0 0 0 0 0 8.2
Shear Modulus GV
116 GPa
Bulk Modulus KV
210 GPa
Shear Modulus GR
108 GPa
Bulk Modulus KR
209 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
209 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Si V_pv Co
Final Energy/Atom
-7.8062 eV
Corrected Energy
-93.6742 eV
-93.6742 eV = -93.6742 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 165247
  • 409847

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)