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-0.648 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. |
Density5.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.737 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 MauguinP2/m [10] |
Hall-P 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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) | <0 0 1> | <1 0 -1> | 310.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 207.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 357.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 256.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 248.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 273.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 238.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 155.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 198.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 317.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 317.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 186.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 248.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 136.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 158.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 238.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 277.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 155.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 198.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 238.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 68.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 277.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 119.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 198.4 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 273.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 119.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 238.1 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 310.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 243.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 310.7 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 265.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 277.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 259.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 248.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 259.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 357.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 51.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 186.4 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 265.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 259.2 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 310.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 357.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 238.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 119.1 |
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 |
---|---|---|---|
Sr(InP)2 (mp-1078973) | 0.4874 | 0.000 | 3 |
Ca(GaAs)2 (mp-1070099) | 0.4361 | 0.000 | 3 |
LiMnSe2 (mp-10231) | 0.4737 | 0.094 | 3 |
LiMnTe2 (mp-12681) | 0.4357 | 0.122 | 3 |
Ca(GaP)2 (mp-1078849) | 0.3887 | 0.000 | 3 |
ScAlCO (mp-972937) | 0.4836 | 0.016 | 4 |
LiCuTeO4 (mp-755347) | 0.6397 | 0.069 | 4 |
LiFeSbO4 (mp-771926) | 0.6571 | 0.002 | 4 |
LiMnSbO4 (mp-778396) | 0.6403 | 0.000 | 4 |
ScAlCO (mp-1080747) | 0.4699 | 0.000 | 4 |
Mn3O4 (mp-715513) | 0.7116 | 0.000 | 2 |
IrS2 (mp-2833) | 0.6391 | 0.000 | 2 |
Mn3O4 (mp-18759) | 0.7137 | 0.000 | 2 |
IrSe2 (mp-1361) | 0.6694 | 0.000 | 2 |
GeP (mp-1095275) | 0.7155 | 0.017 | 2 |
Li4V2Co3Cu3O16 (mp-763156) | 0.7267 | 0.088 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ga_d As |
Final Energy/Atom-4.0608 eV |
Corrected Energy-81.2160 eV
-81.2160 eV = -81.2160 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)