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-1.590 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.379 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 132.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 132.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 264.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 132.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 264.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 132.3 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 132.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 264.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 264.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 132.3 |
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 |
---|---|---|---|
La2GeS5 (mp-622086) | 0.7459 | 0.000 | 3 |
Ce2SiS5 (mp-558269) | 0.6791 | 0.052 | 3 |
La2SiS5 (mp-558724) | 0.6852 | 0.000 | 3 |
Ba3Gd2(PS4)4 (mp-684036) | 0.0655 | 0.000 | 4 |
Ba3Ho2(PS4)4 (mp-559171) | 0.0201 | 0.000 | 4 |
Ba3Tb2(PS4)4 (mp-554264) | 0.0489 | 0.000 | 4 |
K4Ba(VS4)2 (mp-558121) | 0.6899 | 0.000 | 4 |
Ba3Dy2(PS4)4 (mp-560798) | 0.0325 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Er_3 P S |
Final Energy/Atom-5.2746 eV |
Corrected Energy-569.9248 eV
-569.9248 eV = -527.4634 eV (uncorrected energy) - 42.4614 eV (MP Anion 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)