Final Magnetic Moment-0.000 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-0.677 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.037 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 167.4 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 115.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 231.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 206.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.5 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 245.5 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 373.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.2 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 231.8 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 270.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 257.6 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.2 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.8 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 347.8 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 270.5 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.2 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.4 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 115.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 270.5 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.8 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 242.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 245.5 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 322.0 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.2 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 167.4 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 270.5 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 206.1 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 244.7 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 296.2 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 193.2 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 90.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.5 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 51.5 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 12.9 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 206.1 |
| GaSe (mp-1943) | <1 1 1> | <0 0 1> | 115.9 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 38.6 |
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 |
|---|---|---|---|
| CaNiWO6 (mvc-14986) | 0.5215 | 0.293 | 4 |
| LiSmAlF6 (mp-8315) | 0.5866 | 0.248 | 4 |
| NaLa6OsI12 (mp-569905) | 0.6180 | 0.000 | 4 |
| LiCaCoF6 (mp-555529) | 0.6331 | 0.041 | 4 |
| SrLiNiF6 (mp-559663) | 0.6323 | 0.000 | 4 |
| PtS2 (mp-762) | 0.1307 | 0.000 | 2 |
| Ba2N (mp-1892) | 0.1211 | 0.000 | 2 |
| Ca2N (mp-2686) | 0.0779 | 0.000 | 2 |
| MgCl2 (mp-23210) | 0.1233 | 0.000 | 2 |
| Cs2O (mp-7988) | 0.1149 | 0.000 | 2 |
| Li2UI6 (mp-570813) | 0.2539 | 0.000 | 3 |
| Co3NiO8 (mp-765866) | 0.2459 | 0.071 | 3 |
| Co3NiO8 (mp-765936) | 0.1822 | 0.083 | 3 |
| TiMn3O8 (mp-771789) | 0.2649 | 0.095 | 3 |
| Mn3FeO8 (mp-773305) | 0.2644 | 0.086 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: N Sr_sv |
Final Energy/Atom-4.4506 eV |
Corrected Energy-13.3517 eV
-13.3517 eV = -13.3517 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)