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-2.208 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density5.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaHfS3 |
Band Gap0.844 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 304.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 75.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 347.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 307.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 307.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 226.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 217.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 106.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 130.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 184.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 304.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 130.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 123.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 304.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 304.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 304.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 304.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 304.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 307.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 301.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 246.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 106.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 307.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 307.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 1> | 226.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 43.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 261.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 217.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 304.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 106.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 217.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 304.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 174.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 347.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 246.1 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 75.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 246.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 307.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 217.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 307.7 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 307.7 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 226.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 347.9 |
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 |
---|---|---|---|
CsTlF3 (mp-998235) | 0.0294 | 0.064 | 3 |
RbAgCl3 (mp-998201) | 0.0385 | 0.000 | 3 |
RbSeBr3 (mp-998366) | 0.0504 | 0.013 | 3 |
MnTlF3 (mp-998762) | 0.0325 | 0.000 | 3 |
NiAgF3 (mp-998365) | 0.0248 | 0.052 | 3 |
BaSr7Ti8O24 (mp-1099778) | 0.1198 | 0.004 | 4 |
Sr2FeWO6 (mp-555520) | 0.0895 | 0.204 | 4 |
LaSm(CoO3)2 (mp-1075930) | 0.1198 | 0.094 | 4 |
K5Na3Nb8O24 (mp-1076335) | 0.1138 | 0.024 | 4 |
LaSm(NiO3)2 (mp-1076325) | 0.1172 | 0.081 | 4 |
Mn4N (mp-637576) | 0.1402 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.1624 | 0.860 | 2 |
Fe4P (mp-20885) | 0.1696 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.1701 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.1701 | 0.067 | 2 |
La7SmTiV7O24 (mp-1075987) | 0.0872 | 0.133 | 5 |
La7SmV7CrO24 (mp-1076679) | 0.0804 | 0.123 | 5 |
Sr7CaTi5Mn3O24 (mp-1075948) | 0.0766 | 0.021 | 5 |
La7SmCo6(CuO12)2 (mp-1076076) | 0.0808 | 0.072 | 5 |
Sr5Ca3Ti3Mn5O24 (mp-1075962) | 0.0867 | 0.052 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6739 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Hf_pv S |
Final Energy/Atom-6.6673 eV |
Corrected Energy-35.3269 eV
-35.3269 eV = -33.3365 eV (uncorrected energy) - 1.9904 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)