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-0.700 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. |
Density7.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.031 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 MauguinPnna [52] |
Hall-P 2a 2bc |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 0 1> | 231.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 231.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 323.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 323.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 277.2 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 277.2 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 115.0 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 108.4 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 117.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 277.2 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 184.8 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 151.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 277.2 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 323.4 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 277.2 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 231.0 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 231.0 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 231.0 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 216.9 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 277.2 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 231.0 |
| TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 151.2 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 231.0 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 184.8 |
| TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 210.7 |
| TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 230.0 |
| TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 230.0 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 216.9 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 138.6 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 277.2 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 138.6 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 323.4 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 184.8 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 277.2 |
| Mg (mp-153) | <1 0 0> | <1 1 0> | 151.2 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 231.0 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 323.4 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 216.9 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 323.4 |
| MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 105.3 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 184.8 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 323.4 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 138.6 |
| WS2 (mp-224) | <1 1 0> | <1 0 1> | 235.7 |
| WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 115.0 |
| SiC (mp-11714) | <1 0 1> | <0 1 1> | 230.0 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 105.3 |
| ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 231.0 |
| YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 231.0 |
| MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 115.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SbF4 (mvc-15178) | 0.5398 | 0.181 | 2 |
| Zr2Al3 (mp-1482) | 0.5368 | 0.000 | 2 |
| Sr2Sb3 (mp-16897) | 0.4421 | 0.000 | 2 |
| Zr2Ga3 (mp-30686) | 0.5679 | 0.000 | 2 |
| LiAs (mp-7943) | 0.5451 | 0.000 | 2 |
| CeCu4Sn (mp-640286) | 0.6029 | 0.182 | 3 |
| K2HfF6 (mp-14128) | 0.5205 | 0.000 | 3 |
| BaCaI4 (mp-753709) | 0.5687 | 0.069 | 3 |
| BaLaI4 (mp-30111) | 0.5523 | 0.000 | 3 |
| BaCeI4 (mp-569380) | 0.5612 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points9 |
U Values-- |
PseudopotentialsVASP PAW: Bi Sr_sv |
Final Energy/Atom-3.7035 eV |
Corrected Energy-74.0700 eV
-74.0700 eV = -74.0700 eV (uncorrected energy)
|
|
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)