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-0.740 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.183 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 |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 210.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 199.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 213.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 210.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 213.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 164.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 105.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 105.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 134.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 213.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 105.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 210.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 210.3 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 164.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 164.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 105.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 164.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 107.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 134.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 105.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 107.0 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.95 | 0.00 | 0.04 |
0.00 | 5.09 | -0.00 |
0.04 | -0.00 | 5.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.49 | 0.00 | -1.93 |
0.00 | 9.87 | -0.00 |
-1.93 | -0.00 | 15.41 |
Polycrystalline dielectric constant
εpoly∞
5.13
|
Polycrystalline dielectric constant
εpoly
12.92
|
Refractive Index n2.27 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbSbF6 (mp-9821) | 0.2775 | 0.000 | 3 |
CsSbCl6 (mp-567583) | 0.1957 | 0.000 | 3 |
CsBrF6 (mp-541226) | 0.2736 | 0.000 | 3 |
CsWCl6 (mp-30974) | 0.1580 | 0.000 | 3 |
KRhF6 (mp-1080622) | 0.2024 | 0.000 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.6001 | 0.000 | 4 |
Cs4BiSbCl12 (mp-23583) | 0.6693 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.4970 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.5934 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ta_pv I |
Final Energy/Atom-3.4773 eV |
Corrected Energy-60.1841 eV
Uncorrected energy = -55.6361 eV
Composition-based energy adjustment (-0.379 eV/atom x 12.0 atoms) = -4.5480 eV
Corrected energy = -60.1841 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)