Final Magnetic Moment7.072 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-2.098 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2CrPCO7 + Cr2O3 + CO2 + Na2CO3 + Na2CrO4 |
Band Gap0.003 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 MauguinFddd [70] |
HallF 2 2 1d |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 195.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 195.0 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 195.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 196.9 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 195.0 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 195.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 188.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 196.9 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 195.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 188.5 |
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 |
---|---|---|---|
Li9Cr19O48 (mp-853223) | 0.7093 | 0.063 | 3 |
Ca4GdB3O10 (mp-6943) | 0.7138 | 0.000 | 4 |
Ca5B3O9F (mp-6632) | 0.7246 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.6992 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.7004 | 0.000 | 4 |
MgVPO5 (mvc-3281) | 0.7460 | 0.217 | 4 |
Na4Fe2P(CO4)4 (mp-779936) | 0.0318 | 0.195 | 5 |
Na4Fe2C4SO16 (mp-779240) | 0.0887 | 0.142 | 5 |
Na4V2P(CO4)4 (mp-782641) | 0.0793 | 0.072 | 5 |
Na4Co2P(CO4)4 (mp-771217) | 0.0897 | 0.117 | 5 |
Na4Cr2C4SO16 (mp-770560) | 0.0789 | 0.083 | 5 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.7300 | 0.223 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv P C O |
Final Energy/Atom-6.9420 eV |
Corrected Energy-405.3909 eV
-405.3909 eV = -374.8657 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 8.0520 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)