material
Ce3AsS3
ID:
mp-675514
DOI:
10.17188/1282733
Final Magnetic Moment2.996 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-2.116 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density6.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe2S3 + CeAs |
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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
Electronic Structure
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
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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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 223.3 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.8 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.3 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.4 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.9 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.9 |
| Ag (mp-124) | <1 0 0> | <1 1 1> | 257.9 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 210.6 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 148.9 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 223.3 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 210.6 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 297.8 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 210.6 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 297.8 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.4 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 105.3 |
| Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 128.9 |
| C (mp-66) | <1 1 1> | <1 0 0> | 223.3 |
| PbS (mp-21276) | <1 1 0> | <1 1 0> | 105.3 |
| Ni (mp-23) | <1 1 0> | <1 1 0> | 105.3 |
| LaF3 (mp-905) | <0 0 1> | <1 0 0> | 223.3 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.4 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.9 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.4 |
| PbSe (mp-2201) | <1 1 0> | <1 1 0> | 105.3 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 297.8 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 210.6 |
| Au (mp-81) | <1 0 0> | <1 1 1> | 257.9 |
| Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 210.6 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 148.9 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.4 |
| CdSe (mp-2691) | <1 1 0> | <1 1 0> | 105.3 |
| C (mp-48) | <0 0 1> | <1 1 0> | 105.3 |
| NaCl (mp-22862) | <1 0 0> | <1 0 0> | 297.8 |
| CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 223.3 |
| CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 148.9 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 148.9 |
| CsI (mp-614603) | <1 0 0> | <1 0 0> | 297.8 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.4 |
| GaSb (mp-1156) | <1 1 0> | <1 1 0> | 105.3 |
| SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 297.8 |
| Cu (mp-30) | <1 1 1> | <1 0 0> | 223.3 |
| GaTe (mp-542812) | <1 0 1> | <1 0 0> | 297.8 |
| Ge (mp-32) | <1 0 0> | <1 0 0> | 297.8 |
| CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 148.9 |
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 |
|---|---|---|---|
| Sm(GdS2)2 (mp-676424) | 0.0938 | 0.027 | 3 |
| Ca(Pr2Se3)4 (mp-38347) | 0.1102 | 0.016 | 3 |
| Ca(Ce2Se3)4 (mp-38870) | 0.0905 | 0.004 | 3 |
| YbPr11Se16 (mp-531712) | 0.1131 | 0.016 | 3 |
| Ce2SmS4 (mp-37045) | 0.1084 | 0.025 | 3 |
| Pr3Se4 (mp-722) | 0.0582 | 0.020 | 2 |
| La3S4 (mp-567) | 0.0581 | 0.023 | 2 |
| Pr3S4 (mp-1449) | 0.0592 | 0.033 | 2 |
| Nd3Te4 (mp-2204) | 0.0589 | 0.027 | 2 |
| Yb4Sb3 (mp-1295) | 0.0577 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce As S |
Final Energy/Atom-6.8132 eV |
Corrected Energy-198.7307 eV
-198.7307 eV = -190.7692 eV (uncorrected energy) - 7.9615 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)