Final Magnetic Moment3.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.814 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.533 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 77.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 77.3 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 108.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 262.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 216.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 131.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 134.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 309.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 108.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 131.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 131.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 108.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 231.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 309.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 131.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 216.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 231.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 231.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 216.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 231.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 216.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 108.2 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 108.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 231.8 |
C (mp-66) | <1 1 0> | <1 0 -1> | 108.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 131.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 309.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 154.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 309.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 309.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 309.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 154.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 77.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 108.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 131.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 220.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 231.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 216.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 -1> | 154.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 309.1 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 262.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 309.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 -1> | 216.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 77.3 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 108.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 131.1 |
C (mp-48) | <0 0 1> | <1 0 -1> | 216.4 |
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 |
---|---|---|---|
Mn2Cr3O12 (mp-764449) | 0.7096 | 0.216 | 3 |
MnPO4 (mp-773411) | 0.7018 | 0.344 | 3 |
Ti5(PO5)4 (mp-559530) | 0.6298 | 0.000 | 3 |
Cr3AgO8 (mp-560237) | 0.6956 | 0.000 | 3 |
Mo3(PO4)4 (mp-705297) | 0.6911 | 0.044 | 3 |
Na3Fe2(PO4)3 (mp-764157) | 0.5660 | 0.094 | 4 |
Li3Cr2(PO4)3 (mp-774463) | 0.5486 | 0.039 | 4 |
Na3V2(PO4)3 (mp-777202) | 0.4368 | 0.028 | 4 |
Na3Fe2(PO4)3 (mp-565252) | 0.4836 | 0.195 | 4 |
Li3V2(PO4)3 (mp-705382) | 0.5492 | 0.030 | 4 |
Na2TiFe(PO4)3 (mp-694979) | 0.1776 | 0.105 | 5 |
Na2FeSn(PO4)3 (mp-694930) | 0.2167 | 0.008 | 5 |
Na7Zr4Si5PO24 (mp-677042) | 0.4186 | 0.005 | 5 |
Na5Ti7Al(PO4)12 (mp-677499) | 0.4694 | 0.003 | 5 |
Na3MgZr(PO4)3 (mp-690382) | 0.4561 | 0.006 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.3891 | 0.068 | 6 |
Na17Zr7Sc5Si6(PO6)12 (mp-693746) | 0.3987 | 0.020 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.2566 | 0.023 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.4107 | 0.087 | 6 |
NaLi3Ti2Al2(PO4)6 (mp-776523) | 0.3657 | 0.036 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Ti_pv Cr_pv P O |
Final Energy/Atom-7.3061 eV |
Corrected Energy-298.5144 eV
-298.5144 eV = -277.6335 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 4.0260 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)