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-2.822 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaCl3 + BaCl2 |
Band Gap3.647 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 277.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 197.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 277.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 141.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 277.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 277.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 213.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 277.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 213.0 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 277.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 277.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 277.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 106.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 277.7 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 185.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 -1> | 197.8 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 277.7 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 277.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 213.0 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 277.7 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 197.8 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 277.7 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 213.0 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 277.7 |
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 |
---|---|---|---|
CeAgP2 (mp-675111) | 0.4137 | 0.221 | 3 |
Ba2YBr7 (mp-752677) | 0.5463 | 0.088 | 3 |
Ba2LaI7 (mp-772158) | 0.3947 | 0.054 | 3 |
Na2Sr3As4 (mp-677245) | 0.4920 | 0.115 | 3 |
Ba2YCl7 (mp-768973) | 0.5521 | 0.079 | 3 |
TiTlCuTe3 (mp-9344) | 0.7271 | 0.000 | 4 |
Mg2Si3 (mp-1073012) | 0.5534 | 0.206 | 2 |
Mg2Si3 (mp-1073199) | 0.5862 | 0.221 | 2 |
Mg4Si3 (mp-1074382) | 0.5803 | 0.137 | 2 |
MgSi (mp-1073734) | 0.5672 | 0.172 | 2 |
Mg3Si4 (mp-1075203) | 0.5833 | 0.200 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv La Cl |
Final Energy/Atom-4.5769 eV |
Corrected Energy-183.0766 eV
-183.0766 eV = -183.0766 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)