Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.602 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgP4O11 + Fe2P2O7 + Mg(PO3)2 |
Band Gap4.217 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 254.8 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 285.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 285.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 212.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 254.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 254.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 254.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 84.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 201.1 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 100.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 254.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 254.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 169.9 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 285.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 100.5 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 285.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 100.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 169.9 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 190.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 95.1 |
Au (mp-81) | <1 1 0> | <0 0 1> | 100.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 285.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 -1> | 190.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 -1> | 190.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 201.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 95.1 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 201.1 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 95.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 169.9 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 -1> | 285.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 160.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 169.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 285.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 100.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 95.1 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 285.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 254.8 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 201.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 285.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 100.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 201.1 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 285.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 84.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 100.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 254.8 |
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) | 0.1221 | 0.218 | 3 |
Mg(PO3)2 (mp-18620) | 0.1511 | 0.000 | 3 |
Co(PO3)2 (mp-547237) | 0.1702 | 0.064 | 3 |
Ni(PO3)2 (mp-19135) | 0.1785 | 0.119 | 3 |
Co(PO3)2 (mp-622109) | 0.1697 | 0.064 | 3 |
MgTi(PO3)4 (mvc-1710) | 0.0655 | 0.163 | 4 |
MgCo(PO3)4 (mvc-2198) | 0.1054 | 0.033 | 4 |
MgMn(PO3)4 (mvc-2201) | 0.0645 | 0.146 | 4 |
MgCu(PO3)4 (mvc-1735) | 0.0733 | 0.008 | 4 |
MgV(PO3)4 (mvc-2239) | 0.0503 | 0.057 | 4 |
Cr19O48 (mp-850874) | 0.6648 | 0.167 | 2 |
Cr5O12 (mp-19575) | 0.7212 | 0.142 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.4931 | 0.046 | 5 |
Li2MnV(PO4)3 (mp-770179) | 0.5036 | 0.039 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.4595 | 0.046 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.4236 | 0.104 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.4359 | 0.130 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4688 | 0.003 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6185 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6212 | 0.041 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6661 | 0.001 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6561 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7237 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Mg_pv Fe_pv P O |
Final Energy/Atom-7.0429 eV |
Corrected Energy-274.5426 eV
Uncorrected energy = -253.5426 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -274.5426 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)