material
V3Sn
ID:
mp-22211
DOI:
10.17188/1197427
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.029 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 eVThe 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. |
Density7.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3Sn |
Band Gap0.000 eVIn 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. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- 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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 331.8 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 110.6 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 179.0 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 230.2 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 52.2 |
| AlN (mp-661) | <1 1 1> | <1 1 1> | 261.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 332.5 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 306.9 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 263.7 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 127.9 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 179.0 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 204.6 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 193.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 27.7 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 230.2 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 304.2 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 150.7 |
| GaN (mp-804) | <1 1 1> | <1 1 1> | 261.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 83.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 204.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 138.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 150.7 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 204.6 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 150.7 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 261.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 265.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 179.0 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.3 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 204.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 193.6 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 127.9 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 179.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 110.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.7 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 110.6 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 230.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.0 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 165.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.7 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 153.4 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 332.5 |
| Te2W (mp-22693) | <1 1 1> | <1 0 0> | 230.2 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 313.3 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 208.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.5 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 204.6 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 177.2 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 261.1 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CrFeCoNi (mp-1012640) | 0.7413 | 0.057 | 4 |
| V3Cd (mp-983607) | 0.0989 | 0.327 | 2 |
| SrCe3 (mp-972286) | 0.2531 | 0.378 | 2 |
| YbGe3 (mp-972063) | 0.1736 | 0.040 | 2 |
| Li3Dy (mp-977188) | 0.2003 | 0.211 | 2 |
| Fe3Sn (mp-20883) | 0.1175 | 0.040 | 2 |
| YEr4Al15 (mp-979428) | 0.4444 | 0.001 | 3 |
| Zn2CuAu (mp-12759) | 0.7258 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: V_pv Sn_d |
Final Energy/Atom-7.8398 eV |
Corrected Energy-62.7185 eV
-62.7185 eV = -62.7185 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 106098
- 106099
Submitted by
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)