material
SrSn3
ID:
mp-18063
DOI:
10.17188/1192872
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 OrderingNM |
Formation Energy / Atom-0.422 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. |
Density6.18 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Electronic Structure
Topological ClassificationTI*
|
SubclassificationSEBR†
|
Band Structure and Density of States
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> | 292.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 208.7 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 292.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 292.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 292.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 208.7 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 333.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 333.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 292.1 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 250.4 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 292.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 292.1 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 208.7 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 208.7 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 125.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 208.7 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 292.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 292.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 166.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 166.9 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 333.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 166.9 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 333.9 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 292.1 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 292.1 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 166.9 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 125.2 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 208.7 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 125.2 |
| C (mp-66) | <1 0 0> | <0 0 1> | 125.2 |
| C (mp-66) | <1 1 1> | <0 0 1> | 292.1 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 208.7 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 292.1 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 208.7 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 166.9 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 292.1 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 166.9 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 208.7 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 208.7 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 208.7 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 292.1 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 333.9 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 125.2 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 292.1 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 125.2 |
| Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 292.1 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 292.1 |
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-1096923) | 0.7478 | 0.193 | 4 |
| HoGa3 (mp-973850) | 0.3195 | 0.012 | 2 |
| BaPb3 (mp-21446) | 0.3236 | 0.000 | 2 |
| TbAl3 (mp-369) | 0.3148 | 0.003 | 2 |
| YAl3 (mp-2451) | 0.3142 | 0.004 | 2 |
| Mg2Ti (mp-1094386) | 0.3188 | 0.124 | 2 |
| Hg (mp-569360) | 0.7219 | 0.001 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Sn_d |
Final Energy/Atom-3.8390 eV |
Corrected Energy-61.4233 eV
-61.4233 eV = -61.4233 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 410956
Submitted by
User remarks:
- Strontium tin (1/3)
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)