Final Magnetic Moment4.000 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-2.703 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.220 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgP4O11 + P2O5 + MgCr2O4 + P |
Band Gap2.385 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%)
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 0 0> | <1 0 0> | 254.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 286.5 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 143.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 169.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 203.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 286.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 254.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 95.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 254.7 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 286.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 254.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 254.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 84.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 203.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 203.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 169.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 286.5 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 101.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 254.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 101.6 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 286.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 254.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 254.7 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 286.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 101.6 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 286.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 101.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 169.8 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 191.0 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 84.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 101.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 95.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 254.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 -1> | 191.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 286.5 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 214.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 203.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 95.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 203.1 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 95.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 169.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 161.0 |
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 |
---|---|---|---|
Tm2P4O13 (mp-771778) | 0.2404 | 0.016 | 3 |
Fe(PO3)2 (mp-649683) | 0.1903 | 0.000 | 3 |
Mg(PO3)2 (mp-18620) | 0.2568 | 0.000 | 3 |
Er2P4O13 (mp-772958) | 0.2445 | 0.021 | 3 |
Lu2P4O13 (mp-776491) | 0.2319 | 0.021 | 3 |
LiMn(PO3)4 (mp-763660) | 0.1231 | 0.029 | 4 |
MgTi(PO3)4 (mvc-1710) | 0.1482 | 0.138 | 4 |
MgMn(PO3)4 (mvc-2201) | 0.1674 | 0.004 | 4 |
MgFe(PO3)4 (mvc-2206) | 0.1644 | 0.000 | 4 |
MgV(PO3)4 (mvc-2239) | 0.1948 | 0.005 | 4 |
Cr19O48 (mp-850874) | 0.7267 | 0.097 | 2 |
MnFeCo(PO4)3 (mp-764383) | 0.4880 | 0.039 | 5 |
CaScSi3HO9 (mp-707027) | 0.5129 | 0.001 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.4669 | 0.036 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.4764 | 0.041 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.4966 | 0.025 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5375 | 0.255 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6659 | 0.020 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6819 | 0.001 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6463 | 0.000 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6862 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Mg_pv Cr_pv P O |
Final Energy/Atom-7.2500 eV |
Corrected Energy-281.8823 eV
-281.8823 eV = -261.0014 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)