Final Magnetic Moment0.012 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-1.851 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density4.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToThBr4 + SrBr2 |
Band Gap2.139 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 MauguinPmma [51] |
Hall-P 2a 2a |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 201.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 288.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 120.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 201.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 281.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 281.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 201.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 281.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 321.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 241.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 140.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 281.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 281.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 321.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 252.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 281.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 57.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 201.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 288.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 201.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 252.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 241.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 281.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 281.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 201.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 173.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 120.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 241.1 |
LaF3 (mp-905) | <1 1 1> | <0 1 1> | 211.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 321.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 281.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 201.0 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 230.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 160.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 201.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 160.8 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 201.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 201.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 281.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 201.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 265.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 160.8 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 281.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 160.8 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 132.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 201.0 |
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 |
---|---|---|---|
Mg6AlC (mp-1023365) | 0.6916 | 0.361 | 3 |
KTaS5 (mp-31308) | 0.6645 | 0.000 | 3 |
CaThBr6 (mp-29015) | 0.3177 | 0.053 | 3 |
BaThBr6 (mp-570615) | 0.2805 | 0.061 | 3 |
TbCl3 (mp-23293) | 0.5157 | 0.004 | 2 |
PuBr3 (mp-27974) | 0.5651 | 0.000 | 2 |
NdBr3 (mp-27975) | 0.5264 | 0.000 | 2 |
SmBr3 (mp-27976) | 0.5534 | 0.000 | 2 |
NpBr3 (mp-567519) | 0.4765 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Th Br |
Final Energy/Atom-4.2169 eV |
Corrected Energy-73.8784 eV
Uncorrected energy = -67.4704 eV
Composition-based energy adjustment (-0.534 eV/atom x 12.0 atoms) = -6.4080 eV
Corrected energy = -73.8784 eV
|
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)