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-3.331 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa26B8O51 + Ba5B4O11 + LaBO3 |
Band Gap4.013 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 216.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 216.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 169.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 288.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 288.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 216.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 216.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 169.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 134.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 288.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 169.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 288.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 288.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 288.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 288.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 216.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 288.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 288.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 288.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 134.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 288.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 152.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 216.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 216.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 134.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 169.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 134.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 216.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 134.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 216.1 |
C (mp-48) | <1 0 0> | <0 1 0> | 134.1 |
Si (mp-149) | <1 1 0> | <0 0 1> | 216.1 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 134.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 216.1 |
C (mp-48) | <1 1 0> | <0 1 0> | 134.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 216.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 144.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 144.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 288.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 288.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 288.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 216.1 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 288.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 288.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 288.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 216.1 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 216.1 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 134.1 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 216.1 |
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 |
---|---|---|---|
SmBO3 (mp-8627) | 0.4997 | 0.000 | 3 |
HoBO3 (mp-850193) | 0.5626 | 0.033 | 3 |
KNO3 (mp-1020193) | 0.5581 | 0.011 | 3 |
NdBO3 (mp-13514) | 0.4999 | 0.000 | 3 |
DyBO3 (mp-12315) | 0.5278 | 0.000 | 3 |
NaCa4(BO3)3 (mp-554240) | 0.4398 | 0.001 | 4 |
Sr3Nd2(BO3)4 (mp-6249) | 0.2757 | 0.003 | 4 |
Sr3Pr2(BO3)4 (mp-6803) | 0.2806 | 0.001 | 4 |
Sr5B3O9F (mp-560818) | 0.4640 | 0.003 | 4 |
Sr3La2(BO3)4 (mp-12295) | 0.2769 | 0.003 | 4 |
K5YH8(CO2)8 (mp-738684) | 0.5202 | 0.121 | 5 |
KGdCO3F2 (mp-554005) | 0.5310 | 0.000 | 5 |
KYH4C4O9 (mp-698263) | 0.5844 | 0.374 | 5 |
K4Gd2C3O9F4 (mp-42089) | 0.4879 | 0.000 | 5 |
Ba5B3CNO9 (mp-560326) | 0.5338 | 0.023 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv La B O |
Final Energy/Atom-7.7627 eV |
Corrected Energy-685.7735 eV
-685.7735 eV = -652.0636 eV (uncorrected energy) - 33.7099 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)