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 OrderingNM |
Formation Energy / Atom-1.875 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. |
Density6.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.359 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 281.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 199.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 93.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 199.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 93.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 93.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 93.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 281.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 199.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 93.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 187.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 93.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 187.6 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 281.4 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 281.4 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 199.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 281.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 93.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 281.4 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 281.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 281.4 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 199.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 93.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 281.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 187.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 93.8 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 281.4 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 281.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 281.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 281.4 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 93.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 93.8 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 199.2 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 199.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 187.6 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 281.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 199.2 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 93.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 199.2 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3FeF6 (mp-776784) | 0.4398 | 0.073 | 3 |
Li3ScCl6 (mp-686004) | 0.1754 | 0.012 | 3 |
Na3GdI6 (mp-675237) | 0.1843 | 0.000 | 3 |
Li3ErBr6 (mp-37873) | 0.1264 | 0.003 | 3 |
Li3InCl6 (mp-676109) | 0.3215 | 0.000 | 3 |
Li2Mn3(FeO4)3 (mp-767665) | 0.4857 | 0.095 | 4 |
Li2Mn3Cr3O12 (mp-850956) | 0.4497 | 0.075 | 4 |
Li2Ti3V3O12 (mp-763640) | 0.4385 | 0.091 | 4 |
LiAl2FeO6 (mp-770071) | 0.5016 | 0.131 | 4 |
LiV2CrO6 (mp-849360) | 0.4982 | 0.107 | 4 |
Ho2Se3 (mp-9824) | 0.0080 | 0.000 | 2 |
Sc2S3 (mp-684969) | 0.0941 | 0.004 | 2 |
Sc2S3 (mp-401) | 0.0334 | 0.000 | 2 |
Sc2Te3 (mp-12383) | 0.2453 | 0.003 | 2 |
Er2Te3 (mp-14643) | 0.2175 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Se |
Final Energy/Atom-5.7992 eV |
Corrected Energy-115.9845 eV
-115.9845 eV = -115.9845 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)