material

V3Sn

ID:

mp-21342

DOI:

10.17188/1196758


Tags: Tin 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
-0.068 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
7.37 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]
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 298.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 197.2
Ni (mp-23) <1 1 0> <1 1 0> 0.002 34.9
Ni (mp-23) <1 0 0> <1 0 0> 0.002 24.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.004 123.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.008 170.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.009 139.4
GaN (mp-804) <0 0 1> <1 1 1> 0.009 170.8
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.009 278.9
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.024 278.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.026 197.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.027 298.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.029 170.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.029 139.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.030 123.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.030 221.9
C (mp-48) <1 0 0> <1 0 0> 0.036 271.2
Al (mp-134) <1 1 0> <1 1 0> 0.044 69.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.046 313.8
BN (mp-984) <0 0 1> <1 1 1> 0.048 170.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.049 123.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.055 104.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.058 221.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.070 221.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.077 221.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.078 123.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.083 320.5
Ge (mp-32) <1 1 1> <1 1 1> 0.087 170.8
Ge (mp-32) <1 1 0> <1 1 0> 0.088 139.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.090 123.3
GaN (mp-804) <1 1 1> <1 0 0> 0.094 123.3
BN (mp-984) <1 0 0> <1 0 0> 0.094 271.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.104 69.7
ZnO (mp-2133) <0 0 1> <1 1 0> 0.104 139.4
C (mp-48) <0 0 1> <1 1 0> 0.109 104.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.110 271.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.113 278.9
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.120 313.8
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.121 139.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.129 197.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.131 123.3
Ni (mp-23) <1 1 1> <1 0 0> 0.131 172.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.133 172.6
Te2W (mp-22693) <0 1 0> <1 1 1> 0.145 213.5
AlN (mp-661) <1 0 1> <1 0 0> 0.149 271.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.154 221.9
InP (mp-20351) <1 0 0> <1 1 1> 0.159 213.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.166 170.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.167 139.4
Ag (mp-124) <1 0 0> <1 0 0> 0.170 221.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 140 140 0 0 0
140 207 140 0 0 0
140 140 207 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
10.6 -4.3 -4.3 0 0 0
-4.3 10.6 -4.3 0 0 0
-4.3 -4.3 10.6 0 0 0
0 0 0 61.2 0 0
0 0 0 0 61.2 0
0 0 0 0 0 61.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.65
Poisson's Ratio
0.44

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv Sn_d
Final Energy/Atom
-7.8784 eV
Corrected Energy
-63.0272 eV
-63.0272 eV = -63.0272 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106097
  • 652824
  • 652825
  • 652826
  • 652827
  • 652830
  • 652831

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)