Final Magnetic Moment0.001 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-1.676 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrI2 + BaI2 |
Band Gap3.643 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 [2] |
Hall-P 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] |
---|---|---|---|
BN (mp-984) | <0 0 1> | <0 0 1> | 246.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 232.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 232.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 232.9 |
GaP (mp-2490) | <1 0 0> | <1 -1 0> | 182.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 -1 1> | 195.5 |
CaF2 (mp-2741) | <1 0 0> | <1 -1 0> | 182.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 246.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 155.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 165.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 182.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 165.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 123.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 -1> | 182.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 116.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 246.2 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 116.4 |
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 |
---|---|---|---|
LiMnF3 (mp-763495) | 0.6713 | 0.094 | 3 |
In2Bi2O7 (mp-768468) | 0.5937 | 0.081 | 3 |
Ba2Ca7I18 (mp-766303) | 0.3867 | 0.072 | 3 |
Mg(BiO2)4 (mvc-10720) | 0.5922 | 0.126 | 3 |
Ba6Sr11I34 (mp-772883) | 0.6498 | 0.079 | 3 |
LiFe2OF5 (mp-777242) | 0.6484 | 0.094 | 4 |
Ca2Ta2NiO8 (mvc-2726) | 0.7315 | 0.100 | 4 |
Ca2Nb2NiO8 (mvc-530) | 0.7140 | 0.098 | 4 |
Ca2Nb2CoO8 (mvc-544) | 0.7283 | 0.098 | 4 |
Ca2Nb2FeO8 (mvc-644) | 0.7082 | 0.079 | 4 |
Sr2Cu2Te(BrO3)2 (mp-555814) | 0.6821 | 0.024 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sr_sv I |
Final Energy/Atom-3.2718 eV |
Corrected Energy-88.3394 eV
-88.3394 eV = -88.3394 eV (uncorrected energy)
|
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)