Final Magnetic Moment0.103 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-3.188 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.292 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa5TaTi3Al(SiO5)5 + CaTiSiO5 |
Band Gap0.000 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 221.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 353.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 353.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 309.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 221.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 309.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 309.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 221.2 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 173.1 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 309.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 265.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 353.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 309.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 221.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 309.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 265.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 309.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 353.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 353.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 132.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 309.6 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 309.6 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 265.4 |
Si (mp-149) | <1 1 1> | <0 0 1> | 309.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 353.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 309.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 309.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 309.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 132.7 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 309.6 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 353.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 353.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 221.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 309.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 -1 1> | 181.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 353.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 353.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 176.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 353.9 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 265.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 353.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 265.4 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 353.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 309.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 353.9 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 132.7 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 309.6 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 148.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 132.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 309.6 |
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 |
---|---|---|---|
Nb10Pb14O39 (mp-707290) | 0.7320 | 0.096 | 3 |
MgCo3O7 (mvc-7583) | 0.7106 | 0.342 | 3 |
CaCo3O7 (mvc-7635) | 0.5473 | 0.242 | 3 |
CaSi2O5 (mp-29755) | 0.7300 | 0.093 | 3 |
CaV2CoO7 (mvc-14530) | 0.5359 | 0.090 | 4 |
CaMgV2O7 (mp-19696) | 0.5547 | 0.013 | 4 |
CaCr2CoO7 (mvc-7649) | 0.5529 | 0.170 | 4 |
CaMn2CoO7 (mvc-7723) | 0.5442 | 0.227 | 4 |
CaV2CoO7 (mp-19632) | 0.5467 | 0.090 | 4 |
Nd6Al7Si5N3O25 (mp-42036) | 0.6327 | 0.036 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ta_pv Ti_pv Al Si O |
Final Energy/Atom-7.9026 eV |
Corrected Energy-655.5165 eV
-655.5165 eV = -632.2055 eV (uncorrected energy) - 23.3110 eV (MP Anion Correction)
|
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)