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 OrderingNM |
Formation Energy / Atom-3.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.159 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa11Al14O32 + CaAl4O7 |
Band Gap3.898 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 MauguinI43m [217] |
HallI 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 223.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.5 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 257.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 210.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 210.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 210.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 223.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.4 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 128.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 297.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 297.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 105.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 223.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.9 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 223.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 105.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 210.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 297.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 210.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 105.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 105.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 105.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 297.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.4 |
C (mp-48) | <0 0 1> | <1 1 0> | 105.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 297.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 223.3 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 148.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 148.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 148.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 297.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 105.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 297.7 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 223.3 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 297.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 297.7 |
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 |
---|---|---|---|
Al2HgS4 (mp-7906) | 0.7331 | 0.000 | 3 |
Cd4B6O13 (mp-755260) | 0.7293 | 0.027 | 3 |
Ga2PbO4 (mp-20496) | 0.7287 | 0.000 | 3 |
Co4B6O13 (mp-19343) | 0.6960 | 0.121 | 3 |
Zn4B6O13 (mp-4812) | 0.6960 | 0.000 | 3 |
Cd4P6SN12 (mp-8921) | 0.6563 | 0.000 | 4 |
LiSiBiO4 (mp-766350) | 0.5883 | 0.087 | 4 |
NaAlSiO4 (mp-560334) | 0.6701 | 0.000 | 4 |
KGe2BO6 (mp-556463) | 0.6960 | 0.000 | 4 |
LiSiBO4 (mp-8874) | 0.5653 | 0.002 | 4 |
Na4Ga3Si3ClO12 (mp-23656) | 0.6667 | 0.000 | 5 |
Na4Ga3Si3BrO12 (mp-23659) | 0.7017 | 0.000 | 5 |
Zn3GaB6PO12 (mp-39215) | 0.6818 | 0.000 | 5 |
Na4Al3Ge3ClO12 (mp-559286) | 0.6943 | 0.000 | 5 |
Be3Cd4Si3SO12 (mp-17493) | 0.6704 | 0.000 | 5 |
Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.7177 | 0.053 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Al O |
Final Energy/Atom-7.0259 eV |
Corrected Energy-170.7244 eV
-170.7244 eV = -161.5946 eV (uncorrected energy) - 9.1298 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)