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-0.705 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. |
Density7.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnna [52] |
Hall-P 2a 2bc |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 231.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 323.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 323.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 277.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 277.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 115.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 108.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 117.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 277.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 184.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 151.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 277.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 323.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 277.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 231.0 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 231.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 231.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 216.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 277.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 231.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 151.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 231.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 184.8 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 210.7 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 230.0 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 230.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 216.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 138.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 277.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 138.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 323.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 184.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 277.2 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 151.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 231.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 323.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 216.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 323.4 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 105.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 184.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 323.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 138.6 |
WS2 (mp-224) | <1 1 0> | <1 0 1> | 235.7 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 115.0 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 230.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 105.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 231.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 231.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 115.0 |
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 |
---|---|---|---|
CsMg6Zn (mp-1022712) | 0.5799 | 0.221 | 3 |
BaMg6Co (mp-1022221) | 0.5824 | 0.258 | 3 |
LiAs (mp-7943) | 0.5432 | 0.000 | 2 |
MgSi2 (mp-1073529) | 0.5839 | 0.205 | 2 |
Mg4Si3 (mp-1074538) | 0.5635 | 0.158 | 2 |
Ag2Te (mp-1592) | 0.5598 | 0.000 | 2 |
Sr2Sb3 (mp-16897) | 0.4991 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Bi |
Final Energy/Atom-3.7143 eV |
Corrected Energy-74.2869 eV
-74.2869 eV = -74.2869 eV (uncorrected energy)
|
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)