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-2.898 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. |
Density2.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.207 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 312.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 171.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 312.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 330.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 264.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 151.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 104.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 132.2 |
Al (mp-134) | <1 1 0> | <0 1 1> | 227.0 |
Al (mp-134) | <1 1 1> | <0 1 1> | 227.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 274.3 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 219.4 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 302.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 198.2 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 329.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 219.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 198.2 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 219.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 260.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 260.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 156.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 132.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 312.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 132.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 264.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 198.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 330.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 264.3 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 151.4 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 219.4 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 302.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 156.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 66.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 227.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 264.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 208.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 132.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 132.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 252.5 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 257.6 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 156.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 264.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 264.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 260.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 312.8 |
Si (mp-149) | <1 1 0> | <1 0 1> | 84.2 |
Si (mp-149) | <1 1 1> | <0 1 1> | 151.4 |
Au (mp-81) | <1 0 0> | <0 1 0> | 274.3 |
Au (mp-81) | <1 1 0> | <1 0 0> | 198.2 |
Au (mp-81) | <1 1 1> | <0 1 0> | 274.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Os(OF)2 (mp-675119) | 0.5630 | 0.293 | 3 |
S(OF)2 (mp-8537) | 0.5384 | 0.000 | 3 |
Si3CCl7 (mp-30051) | 0.5354 | 0.064 | 3 |
Si3CCl8 (mp-28813) | 0.5115 | 0.067 | 3 |
KPO4 (mp-1095608) | 0.5171 | 0.287 | 3 |
RbP(HO)2 (mp-24212) | 0.4531 | 0.000 | 4 |
KP(OF)2 (mp-559062) | 0.2807 | 0.000 | 4 |
CsSO3F (mp-622195) | 0.4608 | 0.000 | 4 |
BaBOF3 (mp-13680) | 0.4498 | 0.096 | 4 |
CsCOF3 (mp-14734) | 0.3470 | 0.000 | 4 |
PtCl4 (mp-680506) | 0.6506 | 0.292 | 2 |
SiBr2 (mp-504902) | 0.6339 | 0.039 | 2 |
SiI2 (mp-541053) | 0.6403 | 0.026 | 2 |
CuCl4 (mp-32829) | 0.6556 | 0.099 | 2 |
CBr4 (mp-680422) | 0.6863 | 0.210 | 2 |
RbCS(OF)3 (mp-6858) | 0.6311 | 0.111 | 5 |
BaC2S2(OF)6 (mp-638469) | 0.6874 | 0.172 | 5 |
KBiS(ClO2)2 (mp-23645) | 0.7100 | 0.000 | 5 |
HgH10C3Br3N (mp-571511) | 0.6910 | 0.069 | 5 |
HgH10C3I3N (mp-569533) | 0.7067 | 0.064 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv P O F |
Final Energy/Atom-5.8524 eV |
Corrected Energy-146.0758 eV
-146.0758 eV = -140.4575 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)