Final Magnetic Moment2.000 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-2.349 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.487 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/c [15] |
Hall-C 2yc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 281.1 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 187.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 207.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 281.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 93.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 249.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 98.2 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 281.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 281.1 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 93.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 281.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 249.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 281.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 93.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 281.1 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 98.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 249.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 249.5 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 281.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 196.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 166.4 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 281.1 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 281.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 93.7 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 281.1 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 281.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 98.2 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 249.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 294.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 249.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 98.2 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 281.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 98.2 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 249.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 166.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 294.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 83.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 93.7 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 187.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 281.1 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 187.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 93.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 281.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 265.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 249.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 249.5 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 281.1 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 281.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 294.7 |
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 |
---|---|---|---|
Fe(PO3)2 (mp-649683) | 0.1621 | 0.000 | 3 |
Mg(PO3)2 (mp-18620) | 0.0813 | 0.000 | 3 |
Mn(PO3)2 (mp-558444) | 0.1933 | 0.000 | 3 |
Co(PO3)2 (mp-547237) | 0.0765 | 0.070 | 3 |
Co(PO3)2 (mp-622109) | 0.0790 | 0.070 | 3 |
ZnNi(PO3)4 (mvc-12236) | 0.1042 | 0.004 | 4 |
ZnNi(PO3)4 (mp-648903) | 0.0873 | 0.004 | 4 |
CoNi(PO3)4 (mp-610915) | 0.0737 | 0.024 | 4 |
CoNi(PO3)4 (mp-549033) | 0.0721 | 0.024 | 4 |
ZnCu(PO3)4 (mvc-1719) | 0.0913 | 0.022 | 4 |
CrO2 (mvc-11581) | 0.7432 | 0.166 | 2 |
Cr19O48 (mp-850874) | 0.7010 | 0.097 | 2 |
Cr5O12 (mp-19575) | 0.6769 | 0.025 | 2 |
VO2 (mvc-6918) | 0.7150 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.7059 | 0.281 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.4572 | 0.046 | 5 |
Li3Cr13Ni3(SO4)24 (mp-743984) | 0.4756 | 0.009 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.4392 | 0.046 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.4228 | 0.036 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.4542 | 0.041 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.3997 | 0.255 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6290 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5955 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5678 | 0.330 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6488 | 0.001 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6847 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv P O |
Final Energy/Atom-6.7844 eV |
Corrected Energy-269.7499 eV
-269.7499 eV = -244.2389 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.6560 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)