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-0.416 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.909 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 101.2 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 291.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 122.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.4 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 274.0 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 269.7 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 205.5 |
| InAs (mp-20305) | <1 1 0> | <0 1 1> | 269.7 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 137.0 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 89.9 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 291.0 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 269.7 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 291.0 |
| BN (mp-984) | <1 0 0> | <0 1 1> | 269.7 |
| BN (mp-984) | <1 1 0> | <0 1 1> | 269.7 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 291.0 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 269.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 68.5 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 137.0 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 174.6 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 291.0 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 232.8 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 174.6 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 101.2 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 68.5 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 232.8 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 137.0 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 122.2 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 58.2 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 291.0 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.4 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 89.9 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.6 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 291.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 174.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 174.6 |
| GaSe (mp-1943) | <1 0 0> | <0 1 1> | 269.7 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 137.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 137.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 174.6 |
| MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 269.7 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 291.0 |
| SiC (mp-7631) | <1 0 1> | <1 0 1> | 233.5 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 291.0 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 274.0 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 179.8 |
| C (mp-66) | <1 1 0> | <0 1 0> | 274.0 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 174.6 |
| Mg (mp-153) | <1 0 0> | <0 1 1> | 269.7 |
| Mg (mp-153) | <1 1 1> | <1 1 0> | 122.2 |
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 |
|---|---|---|---|
| LiCoSbO4 (mp-761741) | 0.5138 | 0.018 | 4 |
| LiNiSnO4 (mp-771613) | 0.5124 | 0.008 | 4 |
| LiFeSbO4 (mp-771926) | 0.4205 | 0.003 | 4 |
| LiVCuO4 (mp-775214) | 0.3804 | 0.101 | 4 |
| LiCuSbO4 (mp-775311) | 0.4926 | 0.117 | 4 |
| ReP4 (mp-27267) | 0.0532 | 0.000 | 2 |
| FeP4 (mp-568328) | 0.3341 | 0.013 | 2 |
| NiP4 (mp-770274) | 0.3284 | 0.080 | 2 |
| MnP4 (mp-569522) | 0.3752 | 0.000 | 2 |
| MnP4 (mp-571193) | 0.3648 | 0.002 | 2 |
| CoSbS (mp-5881) | 0.4254 | 0.000 | 3 |
| Si3P2Pt (mp-29157) | 0.3465 | 0.000 | 3 |
| Si2P2Pt (mp-505309) | 0.4524 | 0.124 | 3 |
| MnFeO3 (mp-691168) | 0.4575 | 0.000 | 3 |
| Li2Fe3S4 (mp-755933) | 0.4311 | 0.288 | 3 |
| Li4V2Cr3Fe3O16 (mp-770523) | 0.6104 | 0.072 | 5 |
| Li4Mn3V3(WO8)2 (mp-763077) | 0.5993 | 0.043 | 5 |
| Li4V3Fe3(SbO8)2 (mp-775441) | 0.6165 | 0.015 | 5 |
| Li4Fe3Co2Cu3O16 (mp-763163) | 0.5894 | 0.079 | 5 |
| Li4Ti2Mn3Cr3O16 (mp-770152) | 0.6188 | 0.024 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: P Tc_pv |
Final Energy/Atom-6.8120 eV |
Corrected Energy-272.4800 eV
-272.4800 eV = -272.4800 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)