Final Magnetic Moment3.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.851 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeS2 + BaS |
Band Gap0.000 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 246.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 115.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 263.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 131.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 103.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 263.6 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 131.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 206.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 246.4 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 131.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 246.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 263.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 142.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 246.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 246.4 |
BN (mp-984) | <1 1 0> | <0 1 1> | 131.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 246.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 246.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 206.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 131.8 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 206.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 206.2 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 103.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 103.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 155.1 |
C (mp-66) | <1 1 1> | <0 1 1> | 131.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 164.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 246.4 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 103.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 246.4 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 246.4 |
ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 263.6 |
ZnTe (mp-2176) | <1 1 1> | <0 1 1> | 131.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 142.1 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 103.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 246.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 164.3 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 103.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 206.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 263.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 164.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 263.6 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 263.6 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 1> | 263.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 246.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 246.4 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 263.6 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 131.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 246.4 |
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 |
---|---|---|---|
Rb3ZnBr5 (mp-505001) | 0.2784 | 0.003 | 3 |
Ba3SiS5 (mp-27805) | 0.3697 | 0.000 | 3 |
Eu3BeO5 (mp-579259) | 0.3573 | 0.000 | 3 |
Ba3FeO5 (mp-505787) | 0.3622 | 0.004 | 3 |
Cs3CdI5 (mp-669317) | 0.3414 | 0.005 | 3 |
KSrVO4 (mp-628859) | 0.4523 | 0.000 | 4 |
BaNd2BeO5 (mp-17836) | 0.4005 | 0.000 | 4 |
BaLa2BeO5 (mp-18414) | 0.4131 | 0.000 | 4 |
Ba3AlHO4 (mp-707218) | 0.4115 | 0.000 | 4 |
Sm2EuBeO5 (mp-560512) | 0.2759 | 0.002 | 4 |
GaBr2 (mp-650841) | 0.7233 | 0.011 | 2 |
KBiS(ClO2)2 (mp-23645) | 0.6671 | 0.000 | 5 |
KSnSO4F (mp-557399) | 0.7457 | 0.000 | 5 |
K2Sb2S(O2F3)2 (mp-557470) | 0.7094 | 0.000 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.7102 | 0.013 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Fe_pv S |
Final Energy/Atom-5.3617 eV |
Corrected Energy-206.2898 eV
-206.2898 eV = -193.0206 eV (uncorrected energy) - 13.2692 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)