Final Magnetic Moment2.005 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-2.234 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.149 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. |
Density5.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFePO4 + P2Pb3O8 |
Band Gap2.406 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 252.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 231.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 308.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 252.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.0 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 145.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 268.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 232.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 231.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 231.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 84.0 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 178.9 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 145.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 308.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 308.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 252.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 231.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 261.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 308.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 308.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 84.0 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 178.9 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 145.8 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 252.0 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 252.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 87.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 252.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 308.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 84.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 268.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 308.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 168.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 308.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 268.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 308.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 87.0 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 178.9 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 145.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 261.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 261.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 308.3 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 308.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 87.0 |
C (mp-48) | <0 0 1> | <0 1 0> | 231.2 |
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 |
---|---|---|---|
MnSiO3 (mp-699377) | 0.6961 | 0.082 | 3 |
CaGeO3 (mp-554549) | 0.6952 | 0.039 | 3 |
CdGeO3 (mp-7588) | 0.7272 | 0.042 | 3 |
Cr2P4Pb3O16 (mp-704115) | 0.1686 | 0.000 | 4 |
CaSb2(PO5)2 (mvc-8692) | 0.4858 | 0.125 | 4 |
CaP2(WO5)2 (mvc-9143) | 0.4894 | 0.048 | 4 |
CaMo2(PO5)2 (mvc-9150) | 0.5223 | 0.061 | 4 |
CaMn3(P2O7)2 (mvc-942) | 0.5510 | 0.006 | 4 |
Ca3Zr2Fe2SiO12 (mp-743696) | 0.7476 | 0.002 | 5 |
Na3Ca10Mn7V12O48 (mp-694988) | 0.7015 | 0.207 | 5 |
Li3MnV(PO4)3 (mp-779826) | 0.6510 | 0.142 | 5 |
Li6MnV3(PO4)6 (mp-775157) | 0.7213 | 0.069 | 5 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.7406 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv P Pb_d O |
Final Energy/Atom-6.7217 eV |
Corrected Energy-367.0930 eV
Uncorrected energy = -336.0850 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -367.0930 eV
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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)