Final Magnetic Moment4.963 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-2.597 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn(PO3)2 + LiPO3 |
Band Gap3.661 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
GaN (mp-804) | <1 1 1> | <0 0 1> | 217.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 224.8 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 245.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 190.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 245.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 245.6 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | 245.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 217.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 217.3 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 196.6 |
GaTe (mp-542812) | <0 0 1> | <0 1 -1> | 225.3 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 190.3 |
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 |
---|---|---|---|
Ni7(P2O7)4 (mp-779819) | 0.4749 | 0.031 | 3 |
Mn6P7O24 (mp-504168) | 0.4290 | 0.003 | 3 |
Cr6P7O24 (mp-504359) | 0.4509 | 0.021 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.4377 | 0.038 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.4658 | 0.028 | 3 |
Li3V2P5O18 (mp-697772) | 0.4272 | 0.092 | 4 |
LiSbP2O7 (mp-849265) | 0.4257 | 0.074 | 4 |
LiMnP2O7 (mp-704940) | 0.4237 | 0.032 | 4 |
LiMnP2O7 (mp-540068) | 0.3849 | 0.035 | 4 |
Li2Cd(PO3)4 (mp-559715) | 0.4541 | 0.007 | 4 |
Cr19O48 (mp-850874) | 0.7286 | 0.097 | 2 |
Li2MnV(PO4)3 (mp-771372) | 0.4421 | 0.039 | 5 |
Li2MnV(PO4)3 (mp-779088) | 0.5183 | 0.031 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.4516 | 0.041 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.5144 | 0.027 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.4249 | 0.028 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.5219 | 0.009 | 6 |
LiMnVP2(O4F)2 (mp-778336) | 0.4844 | 0.002 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.4901 | 0.028 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.5226 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-765077) | 0.5157 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6350 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-7.1568 eV |
Corrected Energy-649.1758 eV
-649.1758 eV = -601.1670 eV (uncorrected energy) - 37.9237 eV (MP Anion Correction) - 10.0851 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)