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 OrderingNon-magnetic |
Formation Energy / Atom-2.091 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaVS3 + BaS + Ba3V2O8 + BaSO4 |
Band Gap1.914 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 181.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 216.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 216.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 216.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 216.5 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 181.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 216.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 181.6 |
Si (mp-149) | <1 0 0> | <0 1 0> | 181.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 216.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 216.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 216.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 216.5 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 181.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 216.5 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 216.5 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 216.5 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 216.5 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 216.5 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 181.6 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 181.6 |
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 |
---|---|---|---|
K2SmP2S7 (mp-555587) | 0.5998 | 0.000 | 4 |
Ba6Nb4S13O3 (mp-583297) | 0.5964 | 0.000 | 4 |
Rb5Th(PS4)3 (mp-572864) | 0.5451 | 0.000 | 4 |
KLaCr2O8 (mp-560078) | 0.5827 | 0.000 | 4 |
CeTl2P2S7 (mp-638100) | 0.5997 | 0.000 | 4 |
SiI2 (mp-541053) | 0.5486 | 0.024 | 2 |
SiBr2 (mp-504902) | 0.5624 | 0.038 | 2 |
Al3Bi5I12 (mp-645326) | 0.5038 | 0.021 | 3 |
Ca(BH4)2 (mp-570194) | 0.5877 | 0.004 | 3 |
Cs2CdI4 (mp-568134) | 0.5842 | 0.000 | 3 |
Rb2CoBr4 (mp-23366) | 0.5639 | 0.000 | 3 |
Rb2ZnBr4 (mp-570168) | 0.5766 | 0.004 | 3 |
NaPr9Si6(SO12)2 (mp-686572) | 0.6965 | 0.000 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.5469 | 0.000 | 5 |
HgH10C3Br3N (mp-571511) | 0.6329 | 0.069 | 5 |
Cs2Np2PO4F7 (mp-572986) | 0.7157 | 0.000 | 5 |
H12C4NClO4 (mp-24767) | 0.6980 | 0.555 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points2 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ba_sv V_pv S O |
Final Energy/Atom-5.9532 eV |
Corrected Energy-689.2788 eV
-689.2788 eV = -619.1288 eV (uncorrected energy) - 43.2380 eV (MP Anion Correction) - 26.9120 eV (MP Advanced Correction)
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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)