material
Ce2SmS4
ID:
mp-37045
DOI:
10.17188/1207301
Final Magnetic Moment2.903 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.400 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density5.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe2S3 + Sm2S3 + CeS |
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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 289.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 217.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 102.9 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 73.1 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 103.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 205.8 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 292.3 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 252.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 289.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.0 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 217.4 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 289.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 217.4 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 217.4 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 145.0 |
| Al (mp-134) | <1 1 0> | <1 0 1> | 205.8 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 205.8 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 205.8 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 289.9 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 289.9 |
| Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 126.2 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 72.5 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 102.9 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 102.9 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 72.5 |
| MgO (mp-1265) | <1 1 1> | <1 1 1> | 126.2 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 219.2 |
| C (mp-66) | <1 1 1> | <0 0 1> | 217.4 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 289.9 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 72.5 |
| PbS (mp-21276) | <1 1 0> | <1 0 1> | 102.9 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 146.1 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 72.5 |
| InP (mp-20351) | <1 1 0> | <1 0 1> | 102.9 |
| Ni (mp-23) | <1 1 0> | <1 0 1> | 102.9 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 219.2 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 217.4 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 252.4 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 289.9 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 145.0 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 205.8 |
| Si (mp-149) | <1 0 0> | <0 0 1> | 145.0 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 219.2 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 289.9 |
| C (mp-48) | <1 0 0> | <0 0 1> | 289.9 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 289.9 |
| ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 146.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Sm(GdS2)2 (mp-676424) | 0.0581 | 0.027 | 3 |
| Pr2SmS4 (mp-37070) | 0.0572 | 0.038 | 3 |
| Ce(NdS2)2 (mp-37199) | 0.0678 | 0.038 | 3 |
| Ca(PrTe2)2 (mp-37520) | 0.0718 | 0.015 | 3 |
| Nd2SmS4 (mp-38901) | 0.0590 | 0.039 | 3 |
| Gd3Se4 (mp-672292) | 0.0754 | 0.011 | 2 |
| Nd3Se4 (mp-568098) | 0.0757 | 0.017 | 2 |
| Ti4As3 (mp-567082) | 0.0757 | 0.002 | 2 |
| Np3Se4 (mp-570181) | 0.0748 | 0.034 | 2 |
| Ce4Sb3 (mp-20680) | 0.0753 | 0.001 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Sm_3 S |
Final Energy/Atom-6.7538 eV |
Corrected Energy-99.8615 eV
-99.8615 eV = -94.5538 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)