Final Magnetic Moment20.000 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-2.575 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3(PO4)2 + RbMnPO4 |
Band Gap3.124 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 196.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 328.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 328.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 196.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 328.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 257.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 328.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 262.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 196.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 65.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 328.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 328.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 328.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 170.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 262.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 196.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 328.1 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 128.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 328.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 328.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 170.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 170.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 328.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 196.9 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 128.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 262.5 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 221.9 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 196.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 328.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 128.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 328.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 328.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 262.5 |
Au (mp-81) | <1 1 1> | <1 0 1> | 182.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 328.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 328.1 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 196.9 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 196.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 196.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 170.6 |
InSb (mp-20012) | <1 0 0> | <0 1 1> | 128.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 328.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 170.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 328.1 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 262.5 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 262.5 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 170.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 328.1 |
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 |
---|---|---|---|
Ni4(PO4)3 (mp-778760) | 0.5899 | 0.051 | 3 |
Fe5P3O13 (mp-763767) | 0.5292 | 0.042 | 3 |
Mn4(PO4)3 (mp-540522) | 0.4832 | 0.035 | 3 |
Na15Mo7N19 (mp-1029862) | 0.5704 | 0.000 | 3 |
Na15W7N19 (mp-1030704) | 0.6132 | 0.000 | 3 |
KNi4(PO4)3 (mp-647244) | 0.4295 | 0.088 | 4 |
KCo4(PO4)3 (mp-646599) | 0.2788 | 0.012 | 4 |
LiCr4(PO4)3 (mp-779350) | 0.3282 | 0.079 | 4 |
KMg4(PO4)3 (mp-557844) | 0.2438 | 0.019 | 4 |
KMn4(PO4)3 (mp-19578) | 0.0876 | 0.004 | 4 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.5235 | 0.197 | 5 |
KFeCo3(PO4)3 (mp-641497) | 0.3255 | 0.170 | 5 |
Li5Mn3Co2(PO4)6 (mp-763220) | 0.6800 | 0.083 | 5 |
Li4Ni5Te(PO4)6 (mp-775640) | 0.6778 | 0.126 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.6042 | 0.000 | 5 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.7448 | 0.101 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.7424 | 0.083 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Rb_sv Mn_pv P O |
Final Energy/Atom-7.4791 eV |
Corrected Energy-658.9318 eV
-658.9318 eV = -598.3283 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 26.8936 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)