Final Magnetic Moment0.054 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-2.213 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. |
Density2.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.777 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 245.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 196.6 |
BN (mp-984) | <0 0 1> | <1 1 0> | 196.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 132.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 245.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 196.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 196.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 132.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.4 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 132.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 245.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 132.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 264.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 245.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 245.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 132.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 245.1 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 155.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 166.8 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 155.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 163.4 |
C (mp-66) | <1 1 1> | <0 1 0> | 132.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 163.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 163.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 245.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 245.1 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 155.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 163.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 163.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 245.1 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 264.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 163.4 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 155.6 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 132.4 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 132.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 245.1 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 0> | 264.8 |
C (mp-48) | <1 1 1> | <0 1 0> | 132.4 |
WSe2 (mp-1821) | <1 1 1> | <0 1 0> | 264.8 |
CdSe (mp-2691) | <1 0 0> | <0 1 1> | 155.6 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 163.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 132.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 264.8 |
C (mp-48) | <1 1 0> | <0 1 0> | 132.4 |
WSe2 (mp-1821) | <1 1 0> | <0 1 0> | 264.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 245.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 245.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 145.4 |
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 |
---|---|---|---|
NaPO3 (mp-558192) | 0.4642 | 0.006 | 3 |
Na2Cr2O7 (mp-704459) | 0.5206 | 0.000 | 3 |
V2P2O7 (mp-776066) | 0.4647 | 0.130 | 3 |
Hg2P2O7 (mp-28455) | 0.4902 | 0.000 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5047 | 0.142 | 3 |
Cd2H2SO6 (mp-558011) | 0.4313 | 0.000 | 4 |
AgMoPO6 (mp-19569) | 0.4351 | 0.000 | 4 |
NaPWO6 (mp-32534) | 0.4438 | 0.007 | 4 |
Li2Sn5(PO4)4 (mp-757282) | 0.4391 | 0.067 | 4 |
CaV2(PO4)2 (mvc-9882) | 0.4561 | 0.093 | 4 |
SrTiZn(PO4)2 (mvc-2665) | 0.4395 | 0.184 | 5 |
SrCaSn(PO4)2 (mvc-2825) | 0.4599 | 0.052 | 5 |
SrMgMn(PO4)2 (mvc-2987) | 0.4439 | 0.013 | 5 |
SrCaCo(PO4)2 (mvc-3004) | 0.4395 | 0.027 | 5 |
SrMgFe(PO4)2 (mvc-3019) | 0.4345 | 0.015 | 5 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6599 | 0.095 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.6052 | 0.005 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.5958 | 0.018 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6150 | 0.725 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6568 | 0.081 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Na_pv Mo_pv S O |
Final Energy/Atom-5.9602 eV |
Corrected Energy-585.9076 eV
-585.9076 eV = -524.4938 eV (uncorrected energy) - 47.2898 eV (MP Anion Correction) - 14.1240 eV (MP Advanced 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)