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 OrderingUnknown |
Formation Energy / Atom-0.676 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. |
Density8.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.002 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.4 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 147.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 161.6 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.4 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 201.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 201.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 201.4 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.5 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 268.5 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 268.5 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 268.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 67.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 201.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 201.4 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 67.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 201.4 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 201.4 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 201.4 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 201.4 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 201.4 |
| C (mp-66) | <1 1 0> | <0 0 1> | 268.5 |
| C (mp-66) | <1 1 1> | <0 0 1> | 67.1 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 201.4 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 268.5 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 67.1 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 67.1 |
| MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 268.5 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 268.5 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 201.4 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 268.5 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 268.5 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 67.1 |
| WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 67.1 |
| WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 268.5 |
| WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 268.5 |
| ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 201.4 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 67.1 |
| CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 268.5 |
| SiC (mp-8062) | <1 1 0> | <1 0 1> | 161.6 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 268.5 |
| GaSb (mp-1156) | <1 1 0> | <0 0 1> | 268.5 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 67.1 |
| Cu (mp-30) | <1 1 1> | <0 0 1> | 67.1 |
| CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 201.4 |
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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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| KTh(SbSe3)2 (mp-568904) | 0.7233 | 0.000 | 4 |
| BaLa(BiS3)2 (mp-555699) | 0.7221 | 0.000 | 4 |
| Sr3Au2 (mp-30421) | 0.2772 | 0.000 | 2 |
| Ca3Pt2 (mp-984698) | 0.2508 | 0.000 | 2 |
| Er3Ni2 (mp-540546) | 0.4268 | 0.006 | 2 |
| Y5Pt4 (mp-12175) | 0.5923 | 0.000 | 2 |
| Sr3Ag2 (mp-30357) | 0.4740 | 0.000 | 2 |
| Sc2Re3Si4 (mp-16794) | 0.6144 | 0.000 | 3 |
| Ce2Sc3Si4 (mp-505512) | 0.6400 | 0.000 | 3 |
| U2Ti3Si4 (mp-22814) | 0.6339 | 0.023 | 3 |
| Sm3Si2Ni (mp-617312) | 0.6171 | 0.000 | 3 |
| La2Al3Ge4 (mp-669456) | 0.5674 | 0.015 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points38 |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv Sm_3 |
Final Energy/Atom-6.4461 eV |
Corrected Energy-96.6915 eV
-96.6915 eV = -96.6915 eV (uncorrected energy)
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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)