Final Magnetic Moment0.004 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-0.608 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. |
Density11.12 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 143.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 211.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 211.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 143.1 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 211.1 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 177.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 143.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 211.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 105.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 143.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 143.1 |
C (mp-66) | <1 1 1> | <0 1 1> | 177.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 143.1 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 211.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 105.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 144.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 1 0> | 105.6 |
Au (mp-81) | <1 1 1> | <1 1 0> | 179.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 177.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 177.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 179.0 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 143.1 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 105.6 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 143.1 |
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 |
---|---|---|---|
Eu2(Ga3Rh)3 (mp-645591) | 0.6396 | 0.000 | 3 |
Sm2(Ga3Co)3 (mp-1005789) | 0.6666 | 0.000 | 3 |
Er4(Al8Pt3)3 (mp-31475) | 0.6341 | 0.000 | 3 |
Eu2(Ga3Ir)3 (mp-542930) | 0.6557 | 0.000 | 3 |
Dy2(Ga3Ru)3 (mp-22627) | 0.5573 | 0.000 | 3 |
V6Si5 (mp-976) | 0.6470 | 0.014 | 2 |
Zr7Ni10 (mp-680655) | 0.5551 | 0.013 | 2 |
Zr7Ni10 (mp-636525) | 0.5757 | 0.008 | 2 |
Ti6Ge5 (mp-1365) | 0.6877 | 0.011 | 2 |
Rb (mp-569688) | 0.6451 | 0.062 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv In_d Au |
Final Energy/Atom-3.4913 eV |
Corrected Energy-118.7040 eV
-118.7040 eV = -118.7040 eV (uncorrected energy)
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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)