Final Magnetic Moment0.003 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-1.604 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density3.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaI2 + BaI2 |
Band Gap3.541 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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 166.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 256.3 |
TeO2 (mp-2125) | <0 1 1> | <1 -1 0> | 154.7 |
TeO2 (mp-2125) | <1 0 1> | <1 -1 0> | 154.7 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 257.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 214.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 256.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 -1> | 167.8 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 257.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 107.1 |
SiC (mp-11714) | <0 0 1> | <1 0 -1> | 257.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 256.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 256.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 257.0 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 214.3 |
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 |
---|---|---|---|
Mn6O5F7 (mp-764079) | 0.6359 | 0.071 | 3 |
Mn12O7F17 (mp-779409) | 0.6625 | 0.069 | 3 |
LiVF4 (mp-776621) | 0.6601 | 0.043 | 3 |
Ba2Sr7I18 (mp-752682) | 0.3867 | 0.054 | 3 |
Ba6Sr11I34 (mp-772883) | 0.6494 | 0.079 | 3 |
KLiSb3O8 (mp-767424) | 0.6420 | 0.093 | 4 |
LiVOF3 (mp-764199) | 0.6570 | 0.078 | 4 |
Ba2LiTi11O24 (mp-767384) | 0.7057 | 0.014 | 4 |
Ca2Nb2NiO8 (mvc-530) | 0.7020 | 0.098 | 4 |
Ca2Nb2FeO8 (mvc-644) | 0.7141 | 0.079 | 4 |
Fe24N11 (mp-684887) | 0.5366 | 0.050 | 2 |
SbO2 (mp-560098) | 0.7081 | 0.001 | 2 |
Bi2O5 (mvc-8880) | 0.7427 | 0.202 | 2 |
SbO2 (mvc-6570) | 0.6453 | 0.137 | 2 |
SbO2 (mp-230) | 0.7023 | 0.000 | 2 |
Sr2Cu2Te(BrO3)2 (mp-555814) | 0.7262 | 0.024 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ca_sv I |
Final Energy/Atom-3.2824 eV |
Corrected Energy-88.6255 eV
-88.6255 eV = -88.6255 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)