Final Magnetic Moment16.000 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-1.658 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. |
Density2.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.103 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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 0> | <0 1 0> | 218.9 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 218.9 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 281.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.0 |
| GaN (mp-804) | <1 1 0> | <1 1 1> | 118.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 218.9 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 218.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 209.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.5 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 225.6 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 225.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 336.0 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 92.0 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 225.6 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 291.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 224.0 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.5 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 291.8 |
| Te2W (mp-22693) | <1 1 0> | <0 0 1> | 112.0 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 92.0 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 73.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 218.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 224.0 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 73.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 168.0 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 280.0 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 218.9 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 291.8 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 168.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 92.0 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 300.8 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 300.8 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 281.2 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 209.5 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 225.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 218.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 145.9 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 224.0 |
| TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 275.9 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 224.0 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 280.0 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 336.0 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 224.0 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 150.4 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 291.8 |
| C (mp-66) | <1 0 0> | <1 0 1> | 281.2 |
| C (mp-66) | <1 1 0> | <0 0 1> | 336.0 |
| GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 218.9 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 225.6 |
| GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 209.5 |
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 |
|---|---|---|---|
| Ba2YTi2F11 (mvc-9401) | 0.6570 | 0.154 | 4 |
| Ba2YSn2F11 (mvc-9413) | 0.6921 | 0.080 | 4 |
| ReTeSeCl4 (mp-866695) | 0.6688 | 0.000 | 4 |
| ReTeSCl4 (mp-866713) | 0.6808 | 0.000 | 4 |
| KRe4O8F13 (mp-774754) | 0.6540 | 0.002 | 4 |
| RbBi (mp-31105) | 0.6020 | 0.000 | 2 |
| BaAs2 (mp-31243) | 0.6328 | 0.000 | 2 |
| KAs (mp-713) | 0.6310 | 0.000 | 2 |
| Cs2Se5 (mp-541055) | 0.6048 | 0.000 | 2 |
| Rb2Se5 (mp-620372) | 0.6200 | 0.000 | 2 |
| Nb2Te6I (mp-28745) | 0.6340 | 0.000 | 3 |
| CsB3H8 (mp-28582) | 0.5602 | 0.000 | 3 |
| NaCu5C6 (mp-510328) | 0.6432 | 0.559 | 3 |
| KPO3 (mp-675976) | 0.6176 | 1.531 | 3 |
| VOF3 (mp-765770) | 0.5932 | 0.022 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: K_sv F |
Final Energy/Atom-2.9982 eV |
Corrected Energy-95.9421 eV
-95.9421 eV = -95.9421 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)