Final Magnetic Moment3.000 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-2.356 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCoPO4 |
Band Gap3.068 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 MauguinP65 [170] |
HallP 65 |
Point Group6 |
Crystal Systemhexagonal |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 273.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 273.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 273.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 273.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 273.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 273.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 273.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 273.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 273.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 273.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 91.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 182.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 273.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 273.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 273.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 91.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 273.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 273.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 273.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 273.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 91.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 273.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 91.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 273.7 |
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 |
---|---|---|---|
Na2V2O5 (mp-780306) | 0.4366 | 0.141 | 3 |
Na2Ti2O5 (mp-779729) | 0.5040 | 0.035 | 3 |
Na2Ti2O5 (mp-762058) | 0.5130 | 0.031 | 3 |
Zn3(PO4)2 (mp-553958) | 0.5018 | 0.026 | 3 |
Na2V2O5 (mp-764595) | 0.5057 | 0.138 | 3 |
LiFePO4 (mp-761581) | 0.4276 | 0.175 | 4 |
LiCoPO4 (mp-761951) | 0.4413 | 0.132 | 4 |
LiBiB2O5 (mp-768776) | 0.4340 | 0.068 | 4 |
LiFePO4 (mp-765963) | 0.4476 | 0.481 | 4 |
NaZnPO4 (mp-14648) | 0.3286 | 0.008 | 4 |
LiFe2P2HO8 (mp-763773) | 0.6330 | 0.024 | 5 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.6012 | 0.043 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6292 | 0.074 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.6379 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-698697) | 0.6350 | 0.043 | 5 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.7347 | 0.223 | 6 |
Na4BeAlSi4ClO12 (mp-23151) | 0.7201 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Co P O |
Final Energy/Atom-6.4906 eV |
Corrected Energy-1202.8207 eV
-1202.8207 eV = -1090.4249 eV (uncorrected energy) - 67.4198 eV (MP Anion Correction) - 44.9760 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)