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-1.526 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.155 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 173.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 194.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 86.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 260.0 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 194.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 260.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 87.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 260.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 217.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 262.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 217.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 217.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 86.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 260.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 175.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 260.0 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 183.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 87.6 |
Ga2O3 (mp-886) | <1 1 -1> | <0 1 0> | 161.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 109.0 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 161.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 87.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 262.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 260.0 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.78 | 0.00 | -0.02 |
0.00 | 2.72 | 0.00 |
-0.02 | 0.00 | 2.79 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.27 | 0.00 | -1.26 |
0.00 | 5.48 | 0.00 |
-1.26 | 0.00 | 7.08 |
Polycrystalline dielectric constant
εpoly∞
2.76
|
Polycrystalline dielectric constant
εpoly
6.94
|
Refractive Index n1.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsReF6 (mp-9632) | 0.2589 | 0.000 | 3 |
CsTaI6 (mp-606510) | 0.1957 | 0.000 | 3 |
CsBrF6 (mp-541226) | 0.2271 | 0.000 | 3 |
RbCrF6 (mp-554311) | 0.2520 | 0.000 | 3 |
CsWCl6 (mp-30974) | 0.1183 | 0.000 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.6099 | 0.000 | 4 |
Cs4BiSbCl12 (mp-23583) | 0.6729 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.5128 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.5585 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sb Cl |
Final Energy/Atom-3.0941 eV |
Corrected Energy-56.8732 eV
Uncorrected energy = -49.5052 eV
Composition-based energy adjustment (-0.614 eV/atom x 12.0 atoms) = -7.3680 eV
Corrected energy = -56.8732 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)