Final Magnetic Moment1.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.579 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.013 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4CaFe4(PO4)6 |
Band Gap0.537 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> | 202.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 245.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 260.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 245.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 260.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 101.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 101.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 101.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 202.9 |
Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 195.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 245.1 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 180.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 245.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 260.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 260.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 245.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 101.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 245.1 |
Au (mp-81) | <1 1 0> | <0 1 0> | 245.1 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 177.5 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 101.4 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 260.5 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 245.1 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 245.1 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 245.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 202.9 |
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 |
---|---|---|---|
MnPO4 (mp-689981) | 0.7058 | 0.093 | 3 |
Cr4P2O9 (mp-773396) | 0.7071 | 0.230 | 3 |
CrPO4 (mp-540463) | 0.7315 | 0.700 | 3 |
Mn4(PO4)3 (mp-540522) | 0.6896 | 0.035 | 3 |
Mn4(PO4)3 (mp-585388) | 0.7110 | 0.061 | 3 |
Li2FeP2O7 (mp-762485) | 0.5880 | 0.037 | 4 |
Li3Bi2(PO4)3 (mp-780333) | 0.5263 | 0.041 | 4 |
Li4Cr7(PO4)6 (mp-778357) | 0.5905 | 0.275 | 4 |
Li2Cr5(PO4)4 (mp-697796) | 0.5868 | 0.172 | 4 |
Ti2Zn(PO4)2 (mvc-9486) | 0.5730 | 0.390 | 4 |
Li4Fe5P6WO24 (mp-775677) | 0.6794 | 0.101 | 5 |
Mn2FeAg2(PO4)3 (mp-743198) | 0.6866 | 0.970 | 5 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.6851 | 0.197 | 5 |
Li4Ni5Te(PO4)6 (mp-775640) | 0.6141 | 0.126 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.6548 | 0.000 | 5 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.7028 | 0.095 | 6 |
Li4Cr2Ni3Sn(PO4)6 (mp-778614) | 0.6815 | 0.183 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6572 | 0.102 | 6 |
Li4Fe2Ni3Sn(PO4)6 (mp-781476) | 0.6978 | 0.081 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.6407 | 3.420 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Ca_sv Fe_pv P O |
Final Energy/Atom-6.1411 eV |
Corrected Energy-252.3912 eV
Uncorrected energy = -239.5032 eV
Composition-based energy adjustment (-0.161 eV/atom x 24.0 atoms) = -3.8640 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -252.3912 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)