material
Sr5Si3
ID:
mp-13052
DOI:
10.17188/1189351
Final Magnetic Moment2.000 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-0.286 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr5Si3 |
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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.7 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.4 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 245.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.9 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 115.6 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.4 |
| GaSe (mp-1943) | <1 1 0> | <1 1 0> | 115.6 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 245.1 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 177.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 231.1 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 163.4 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 245.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 163.4 |
| TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 115.6 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 245.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 245.1 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 245.1 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 231.1 |
| TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 115.6 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 245.1 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 157.9 |
| SiC (mp-11714) | <1 0 1> | <1 1 0> | 231.1 |
| MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 115.6 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 163.4 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 157.9 |
| WS2 (mp-224) | <0 0 1> | <1 0 0> | 245.1 |
| WS2 (mp-224) | <1 0 0> | <1 0 1> | 177.8 |
| C (mp-48) | <0 0 1> | <0 0 1> | 157.9 |
| C (mp-48) | <1 0 0> | <1 0 0> | 245.1 |
| WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 115.6 |
| NaCl (mp-22862) | <1 0 0> | <1 0 0> | 163.4 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 157.9 |
| MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 81.7 |
| ZnO (mp-2133) | <1 0 0> | <1 0 0> | 245.1 |
| GaSb (mp-1156) | <1 0 0> | <0 0 1> | 157.9 |
| Ge (mp-32) | <1 0 0> | <1 0 0> | 163.4 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 245.1 |
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 |
|---|---|---|---|
| Si3W5 (mp-31219) | 0.5672 | 0.019 | 2 |
| La5Sn3 (mp-510494) | 0.5714 | 0.000 | 2 |
| Nb5Si3 (mp-567996) | 0.5444 | 0.035 | 2 |
| Ta5Si3 (mp-570287) | 0.4891 | 0.045 | 2 |
| Pr5Sn3 (mp-570696) | 0.5862 | 0.000 | 2 |
| Ni(TePd)2 (mp-12463) | 0.6972 | 0.000 | 3 |
| Ta4SiTe4 (mp-28509) | 0.6828 | 0.000 | 3 |
| Ta4FeTe4 (mp-28964) | 0.6901 | 0.000 | 3 |
| Ti5FeSb2 (mp-30326) | 0.5113 | 0.015 | 3 |
| Ti5Sb2Rh (mp-16687) | 0.5888 | 0.033 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points26 |
U Values-- |
PseudopotentialsVASP PAW: Si Sr_sv |
Final Energy/Atom-3.3733 eV |
Corrected Energy-53.9736 eV
-53.9736 eV = -53.9736 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 160105
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)