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-1.623 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.557 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 MauguinIbam [72] |
Hall-I 2 2c |
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%)
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <0 1 0> | 169.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 182.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 273.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 273.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 192.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 273.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 273.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 187.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 273.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 169.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 273.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 273.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 169.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 273.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 273.7 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 91.2 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 192.6 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 273.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 273.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 273.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 192.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 192.6 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 182.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 273.7 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 182.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 91.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 91.2 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 273.7 |
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 |
---|---|---|---|
PrPS4 (mp-3954) | 0.6904 | 0.000 | 3 |
CePS4 (mp-561261) | 0.6896 | 0.000 | 3 |
YbPS4 (mp-555732) | 0.6818 | 0.074 | 3 |
LaPS4 (mp-560571) | 0.6899 | 0.000 | 3 |
NdPS4 (mp-3694) | 0.6921 | 0.000 | 3 |
Ba3Gd2(PS4)4 (mp-684036) | 0.6592 | 0.000 | 4 |
Rb4P2PbSe8 (mp-863033) | 0.5102 | 0.000 | 4 |
Ba3Tb2(PS4)4 (mp-554264) | 0.6548 | 0.000 | 4 |
Ba3Dy2(PS4)4 (mp-560798) | 0.6667 | 0.000 | 4 |
K4Eu(PS4)2 (mp-669560) | 0.3593 | 0.000 | 4 |
InBr2 (mp-568108) | 0.7466 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ba_sv V_pv S |
Final Energy/Atom-5.1106 eV |
Corrected Energy-163.9339 eV
-163.9339 eV = -153.3185 eV (uncorrected energy) - 10.6154 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)