Final Magnetic Moment2.278 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-2.635 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.417 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 MauguinP4132 [213] |
HallP 4bd 2ab 3 |
Point Group432 |
Crystal Systemcubic |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2P4O13 (mp-780003) | 0.4031 | 0.028 | 3 |
Sn(PO3)2 (mp-767192) | 0.3999 | 0.022 | 3 |
Cd(PO3)2 (mp-866339) | 0.3960 | 0.002 | 3 |
V(PO3)4 (mvc-2237) | 0.3842 | 0.033 | 3 |
V(PO3)4 (mp-695778) | 0.3876 | 0.033 | 3 |
Na3CrP8O23 (mp-24903) | 0.0344 | 0.000 | 4 |
Na3AlP8O23 (mp-14389) | 0.1094 | 0.000 | 4 |
Na3GaP8O23 (mp-14390) | 0.0494 | 0.000 | 4 |
Na3TiP8O23 (mp-16140) | 0.0241 | 0.000 | 4 |
CaSn(PO3)4 (mvc-1725) | 0.3854 | 0.023 | 4 |
Cr3O8 (mp-782705) | 0.7216 | 0.115 | 2 |
V5O12 (mp-776915) | 0.5845 | 0.032 | 2 |
Cr5O12 (mp-19575) | 0.7052 | 0.142 | 2 |
Cr3O8 (mp-557959) | 0.6467 | 0.048 | 2 |
TiMn3Te2(PO4)6 (mp-765557) | 0.6115 | 0.086 | 5 |
Mn3VSb2(PO4)6 (mp-764734) | 0.6006 | 0.084 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.5949 | 0.005 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.5592 | 0.058 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.5482 | 0.030 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6114 | 0.003 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6358 | 0.009 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6390 | 0.000 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.6524 | 0.075 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.6254 | 0.025 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv P O |
Final Energy/Atom-6.9867 eV |
Corrected Energy-1048.1423 eV
Uncorrected energy = -978.1383 eV
Composition-based energy adjustment (-0.687 eV/atom x 92.0 atoms) = -63.2040 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -1048.1423 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)