Final Magnetic Moment10.000 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-2.640 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.343 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 MauguinP42/mbc [135] |
Hall-P 4c 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 139.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 167.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 197.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 139.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 139.9 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 139.9 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 139.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 139.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 197.9 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 197.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 167.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2SiO5 (mp-771045) | 0.7246 | 0.050 | 3 |
MnSi2O5 (mp-19351) | 0.6459 | 0.103 | 3 |
CaGe2O5 (mp-3707) | 0.6927 | 0.006 | 3 |
In2PO5 (mp-31232) | 0.6759 | 0.000 | 3 |
CaTiSiO5 (mp-6109) | 0.5356 | 0.000 | 4 |
CaFeSiO5 (mvc-3263) | 0.5547 | 0.062 | 4 |
CaTiSiO5 (mp-6440) | 0.5405 | 0.000 | 4 |
NaVPO5 (mp-19291) | 0.5725 | 0.000 | 4 |
CaSb2P2O9 (mvc-9691) | 0.5823 | 0.072 | 4 |
NaAlPO4F (mp-8678) | 0.5811 | 0.002 | 5 |
Na3V2P2O8F3 (mp-694937) | 0.2900 | 0.041 | 5 |
Na3Al2P2O8F3 (mp-676467) | 0.5677 | 0.007 | 5 |
Li3Mn2P2O8F3 (mp-763728) | 0.5116 | 0.073 | 5 |
K3V2P2O8F3 (mp-1097033) | 0.5429 | 0.077 | 5 |
NaCa9Ti9Nb(SiO5)10 (mp-534850) | 0.5259 | 0.000 | 6 |
Ca5DyTi5Fe(SiO5)6 (mp-743624) | 0.5646 | 0.005 | 6 |
NaCa4Ti4Nb(SiO5)5 (mp-720204) | 0.5599 | 0.073 | 6 |
NaCa8SmTi10(SiO5)10 (mp-705853) | 0.5346 | 0.002 | 6 |
NaCa9TaTi9(SiO5)10 (mp-705502) | 0.5634 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv P O F |
Final Energy/Atom-6.2219 eV |
Corrected Energy-984.6351 eV
-984.6351 eV = -895.9606 eV (uncorrected energy) - 44.9466 eV (MP Anion Correction) - 43.7280 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)