material
Sm5AgS8
ID:
mp-37923
DOI:
10.17188/1207441
Final Magnetic Moment-0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.213 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density6.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm2S3 + Ag2S |
Band Gap1.638 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 [82] |
HallI 4 |
Point Group4 |
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] |
|---|---|---|---|
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 101.9 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 217.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 203.8 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 249.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.3 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 289.3 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 144.6 |
| Al (mp-134) | <1 1 0> | <1 0 1> | 203.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 215.3 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 287.0 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 203.8 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 203.8 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 287.0 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 71.8 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 101.9 |
| Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 124.9 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 71.8 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 101.9 |
| MgO (mp-1265) | <1 1 1> | <1 1 1> | 124.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 287.0 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 289.3 |
| C (mp-66) | <1 1 1> | <1 0 0> | 217.0 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 287.0 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 287.0 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 71.8 |
| PbS (mp-21276) | <1 1 0> | <1 0 1> | 101.9 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 71.8 |
| InP (mp-20351) | <1 1 0> | <1 0 1> | 101.9 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 215.3 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 143.5 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 101.9 |
| MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 124.9 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 144.6 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 217.0 |
| C (mp-48) | <1 0 0> | <0 0 1> | 287.0 |
| WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 124.9 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 287.0 |
| ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 144.6 |
| CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 217.0 |
| CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 144.6 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 287.0 |
| SiC (mp-8062) | <1 1 0> | <1 0 0> | 217.0 |
| CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 124.9 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 71.8 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 287.0 |
| ZnO (mp-2133) | <1 0 1> | <0 0 1> | 215.3 |
| ZnO (mp-2133) | <1 1 1> | <0 0 1> | 287.0 |
| SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 287.0 |
| Cu (mp-30) | <1 1 0> | <1 0 1> | 203.8 |
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 |
|---|---|---|---|
| Pr4As3 (mp-2365) | 0.3332 | 0.024 | 2 |
| La4As3 (mp-568959) | 0.3317 | 0.012 | 2 |
| Eu4As3 (mp-20995) | 0.3312 | 0.000 | 2 |
| Zr3N4 (mp-11661) | 0.3332 | 0.045 | 2 |
| Hf3N4 (mp-11660) | 0.3306 | 0.069 | 2 |
| Sm5AgSe8 (mp-38805) | 0.0767 | 0.027 | 3 |
| Nd5AgS8 (mp-37449) | 0.0470 | 0.021 | 3 |
| Gd5AgSe8 (mp-685977) | 0.0654 | 0.000 | 3 |
| Tb5AgS8 (mp-33449) | 0.0535 | 0.030 | 3 |
| La5AgS8 (mp-37478) | 0.0781 | 0.024 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag S Sm_3 |
Final Energy/Atom-6.0792 eV |
Corrected Energy-90.4158 eV
-90.4158 eV = -85.1081 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)