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-3.068 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.044 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 139.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 208.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 252.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 84.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 208.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 252.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 162.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 252.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 139.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 162.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 84.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 252.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 162.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 208.5 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 208.5 |
Al (mp-134) | <1 0 0> | <1 1 0> | 162.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 168.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 69.5 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 84.3 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 162.6 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 155.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 139.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 155.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 155.4 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 139.0 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 155.4 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 139.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 208.5 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 155.4 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 208.5 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 84.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 218.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 208.5 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 208.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 252.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 278.0 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 162.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 155.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 162.6 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 208.5 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 208.5 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 162.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 69.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 278.0 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 168.6 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 168.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 168.6 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 252.9 |
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 |
---|---|---|---|
Ni2(SO4)3 (mp-779766) | 0.6209 | 0.023 | 3 |
Sb2(SeO4)3 (mp-779462) | 0.6022 | 0.086 | 3 |
MoPO5 (mp-540534) | 0.6104 | 0.015 | 3 |
Cu2(SO4)3 (mp-768512) | 0.6078 | 0.013 | 3 |
Bi2(PO4)3 (mp-26286) | 0.6076 | 0.080 | 3 |
TiTlPO5 (mp-6706) | 0.3086 | 0.000 | 4 |
RbTiPO5 (mp-6539) | 0.2180 | 0.000 | 4 |
KSnPO5 (mp-541459) | 0.3463 | 0.000 | 4 |
KVPO5 (mp-19517) | 0.1848 | 0.000 | 4 |
KGePO5 (mp-14383) | 0.3380 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.7296 | 0.048 | 2 |
KGaPO4F (mp-9332) | 0.3935 | 0.000 | 5 |
K2CoP2WO10 (mp-645301) | 0.4311 | 0.000 | 5 |
KFePO4F (mp-19558) | 0.3617 | 0.000 | 5 |
KCrPO4F (mp-19498) | 0.4001 | 0.000 | 5 |
K2NiP2WO10 (mp-566161) | 0.3295 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O P K_sv Ti_pv |
Final Energy/Atom-7.5161 eV |
Corrected Energy-509.1226 eV
-509.1226 eV = -481.0310 eV (uncorrected energy) - 28.0916 eV (MP Anion 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)