material

VCo2Sn

ID:

mp-21469

DOI:

10.17188/1196925


Tags: Cobalt tin vanadium (2/1/1)

Material Details

Final Magnetic Moment
3.027 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
-0.073 eV

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

Energy Above Hull / Atom
0.070 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
8.76 g/cm3

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

Decomposes To
VCo3 + V3Co + CoSn
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

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-390) <0 0 1> <1 0 0> 0.000 72.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 36.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 51.2
GaN (mp-804) <0 0 1> <1 1 1> 0.000 62.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.006 217.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.011 326.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.016 153.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.021 36.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.021 144.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.022 72.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.022 51.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.022 62.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.023 102.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.030 253.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.031 289.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.036 289.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.038 289.8
Cu (mp-30) <1 1 0> <1 1 0> 0.043 204.9
C (mp-48) <0 0 1> <1 0 0> 0.046 253.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.056 251.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.058 307.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.063 217.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.069 144.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.074 204.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.076 251.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.097 253.6
Ni (mp-23) <1 0 0> <1 1 0> 0.114 256.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.125 313.7
Al (mp-134) <1 0 0> <1 0 0> 0.143 144.9
Al (mp-134) <1 1 0> <1 1 0> 0.153 204.9
Al (mp-134) <1 1 1> <1 1 1> 0.156 251.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.192 153.7
Ag (mp-124) <1 0 0> <1 0 0> 0.194 289.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.200 362.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.203 326.0
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.243 253.6
Au (mp-81) <1 1 1> <1 0 0> 0.276 181.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.278 289.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.295 362.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.300 204.9
Ag (mp-124) <1 1 1> <1 0 0> 0.301 181.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.306 253.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.316 181.1
Ni (mp-23) <1 1 0> <1 1 0> 0.319 51.2
C (mp-66) <1 0 0> <1 0 0> 0.326 326.0
Ni (mp-23) <1 1 1> <1 1 1> 0.326 62.7
InP (mp-20351) <1 0 0> <1 0 0> 0.336 36.2
Mg (mp-153) <1 0 0> <1 0 0> 0.341 181.1
InP (mp-20351) <1 1 0> <1 1 0> 0.359 51.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.363 108.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 146 146 0 0 0
146 233 146 0 0 0
146 146 233 0 0 0
0 0 0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 96
Compliance Tensor Sij (10-12Pa-1)
8.2 -3.2 -3.2 0 0 0
-3.2 8.2 -3.2 0 0 0
-3.2 -3.2 8.2 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 10.5
Shear Modulus GV
75 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.77
Poisson's Ratio
0.32

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 Sn_d
Final Energy/Atom
-6.9002 eV
Corrected Energy
-27.6008 eV
-27.6008 eV = -27.6008 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625306
  • 102684
  • 102685
  • 625303

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)