Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-3.128 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density1.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlPO4 |
Band Gap5.453 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 MauguinIma2 [46] |
HallI 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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 1 0> | <0 1 0> | 166.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.6 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 241.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 166.9 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 166.9 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 166.9 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 120.8 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 166.9 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 166.9 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 120.8 |
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 |
---|---|---|---|
TcH4NO4 (mp-23925) | 0.5856 | 0.027 | 4 |
CsLiSO4 (mp-6597) | 0.5826 | 0.003 | 4 |
CsBePO4 (mp-15395) | 0.4072 | 0.000 | 4 |
ReH4NO4 (mp-24128) | 0.5388 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.5159 | 0.000 | 4 |
CrN2 (mp-1014565) | 0.2020 | 0.315 | 2 |
SiO2 (mp-560809) | 0.1640 | 0.011 | 2 |
SiO2 (mp-600018) | 0.1618 | 0.011 | 2 |
SiO2 (mp-555891) | 0.1958 | 0.008 | 2 |
SiO2 (mp-554543) | 0.2070 | 0.013 | 2 |
AlPO4 (mp-37990) | 0.1955 | 0.013 | 3 |
AlPO4 (mp-558056) | 0.2856 | 0.010 | 3 |
AlPO4 (mp-675254) | 0.1211 | 0.011 | 3 |
AlPO4 (mp-1019510) | 0.2885 | 0.010 | 3 |
AlPO4 (mp-5859) | 0.1996 | 0.011 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Al P O |
Final Energy/Atom-7.4754 eV |
Corrected Energy-476.6140 eV
-476.6140 eV = -448.5224 eV (uncorrected energy) - 28.0916 eV (MP Anion 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)