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-0.656 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. |
Density5.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.807 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 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%)
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 0 0> | <1 1 0> | 145.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 115.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 248.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 261.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 261.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 261.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 174.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 248.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 87.0 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 248.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 115.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 261.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 115.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 177.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 248.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 115.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 261.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 266.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 261.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 248.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 266.4 |
SiC (mp-7631) | <1 1 1> | <0 1 1> | 248.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 144.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 231.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 177.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 115.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 88.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 231.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 231.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 115.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 87.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 261.1 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 266.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 231.6 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 248.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 261.1 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 248.7 |
WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 248.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 261.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 248.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 144.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 115.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 87.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 115.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 261.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 115.8 |
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 |
---|---|---|---|
BaZnCl4 (mp-23373) | 0.2099 | 0.000 | 3 |
GdAsO4 (mp-753911) | 0.3173 | 0.021 | 3 |
KTlBr4 (mp-28048) | 0.0936 | 0.000 | 3 |
KInBr4 (mp-22932) | 0.2052 | 0.000 | 3 |
EuVO4 (mp-1095395) | 0.3093 | 0.026 | 3 |
Cr2AgBiO8 (mp-565669) | 0.4353 | 0.011 | 4 |
KY(PSe3)2 (mp-571057) | 0.5495 | 0.000 | 4 |
SrP2(HO)4 (mp-24297) | 0.5363 | 0.014 | 4 |
P2H4PbO4 (mp-24298) | 0.5446 | 0.048 | 4 |
KEu(MoO4)2 (mp-566325) | 0.5480 | 0.000 | 4 |
TlCl2 (mp-27205) | 0.3418 | 0.000 | 2 |
InI2 (mp-29312) | 0.1965 | 0.000 | 2 |
InBr2 (mp-568108) | 0.1862 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.2989 | 0.000 | 2 |
KF5 (mp-1095521) | 0.3723 | 0.053 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.5935 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.5839 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.5466 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.6166 | 0.000 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.5824 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Br |
Final Energy/Atom-2.5350 eV |
Corrected Energy-69.3829 eV
Uncorrected energy = -60.8389 eV
Composition-based energy adjustment (-0.534 eV/atom x 16.0 atoms) = -8.5440 eV
Corrected energy = -69.3829 eV
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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)