material
VSn2
ID:
mp-20887
DOI:
10.17188/1196082
Final Magnetic Moment0.023 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-0.055 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 0 1> | <0 0 1> | 157.3 |
| AlN (mp-661) | <1 1 1> | <0 1 1> | 116.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 207.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 207.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 314.7 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 52.4 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 262.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 314.7 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 262.2 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 104.9 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 116.4 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 209.8 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.3 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.7 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 185.8 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 262.2 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 314.7 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 262.2 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 314.7 |
| MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 116.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 104.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 52.4 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 178.3 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 185.8 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 157.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 314.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 104.9 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 232.9 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 157.3 |
| TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 207.9 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 314.7 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 232.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 262.2 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 52.4 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 207.9 |
| C (mp-66) | <1 0 0> | <0 0 1> | 314.7 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 262.2 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 314.7 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 157.3 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 52.4 |
| Mg (mp-153) | <1 1 0> | <0 1 1> | 116.4 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 232.9 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 314.7 |
| Mg (mp-153) | <1 1 1> | <0 1 0> | 207.9 |
| GaP (mp-2490) | <1 0 0> | <0 1 0> | 207.9 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 262.2 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 209.8 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 157.3 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 314.7 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| TaSn2 (mp-567982) | 0.1946 | 0.000 | 2 |
| Cr2B (mp-569424) | 0.2574 | 0.000 | 2 |
| Mg2Cu (mp-2481) | 0.1732 | 0.000 | 2 |
| CrSn2 (mp-609) | 0.1425 | 0.147 | 2 |
| NbSn2 (mp-1046) | 0.1983 | 0.000 | 2 |
| Ta4FeP (mp-22444) | 0.5092 | 0.036 | 3 |
| Nb4CoSi (mp-10003) | 0.4542 | 0.005 | 3 |
| Nb4SiNi (mp-22396) | 0.4696 | 0.010 | 3 |
| TiSnSb (mp-7126) | 0.3915 | 0.000 | 3 |
| Nb4CoP (mp-21447) | 0.4510 | 0.043 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points42 |
U Values-- |
PseudopotentialsVASP PAW: V_pv Sn_d |
Final Energy/Atom-5.7540 eV |
Corrected Energy-69.0480 eV
-69.0480 eV = -69.0480 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 108752
- 106551
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)