Final Magnetic Moment0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.641 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.653 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 MauguinFddd [70] |
HallF 2 2 1d |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 232.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 281.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 232.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 258.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 225.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 232.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 169.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 116.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 56.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 232.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 116.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 281.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 169.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 116.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 281.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 169.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 169.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 56.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 191.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 281.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 199.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 116.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 337.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 225.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 129.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 232.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 225.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 337.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 116.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 337.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 281.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 129.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 232.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 56.3 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 199.7 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 258.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 337.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 281.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 56.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 281.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 116.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 225.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 232.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 337.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 169.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 337.9 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 281.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 232.5 |
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 |
---|---|---|---|
Li2(NiO2)3 (mp-762388) | 0.4877 | 0.146 | 3 |
Na4V2O5 (mp-775962) | 0.4953 | 0.233 | 3 |
Li3(FeO3)2 (mp-763576) | 0.4803 | 0.066 | 3 |
Li2(FeO2)3 (mp-762575) | 0.4970 | 0.072 | 3 |
Li5V5O12 (mp-762939) | 0.4924 | 0.156 | 3 |
Li4Ti2Ni3O10 (mp-762924) | 0.4599 | 0.100 | 4 |
Li6Co5Ni3O16 (mp-764134) | 0.4735 | 0.071 | 4 |
Li3Mn3CrO8 (mp-764036) | 0.4626 | 0.266 | 4 |
Li6Co3Ni5O16 (mp-763964) | 0.4655 | 0.070 | 4 |
Li3FeNi3O8 (mp-764133) | 0.4627 | 0.058 | 4 |
Ti10O11 (mp-684733) | 0.5790 | 0.146 | 2 |
V6C5 (mp-28731) | 0.6029 | 0.000 | 2 |
Fe8O9 (mp-705588) | 0.6176 | 0.050 | 2 |
Ni6Cl7 (mp-1022720) | 0.6248 | 0.167 | 2 |
Fe10O11 (mp-714908) | 0.5633 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4814 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv O |
Final Energy/Atom-5.6647 eV |
Corrected Energy-138.3694 eV
-138.3694 eV = -124.6231 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)
|
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)