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-0.721 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. |
Density5.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.951 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 149.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 285.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 214.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 214.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 165.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 285.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 127.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 149.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 211.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 127.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 285.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 211.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 211.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 285.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 71.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 71.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 285.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 165.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 285.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 285.9 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 149.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 71.5 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 255.5 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 127.7 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 149.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 71.5 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 255.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 285.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 105.9 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 127.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 143.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 211.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 255.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 285.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 255.5 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 255.5 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 255.5 |
Si (mp-149) | <1 0 0> | <1 1 0> | 149.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 105.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 149.7 |
C (mp-48) | <0 0 1> | <1 0 0> | 105.9 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 255.5 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 255.5 |
WSe2 (mp-1821) | <1 1 1> | <1 0 1> | 255.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 285.9 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 285.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 255.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 285.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 71.5 |
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) |
||
---|---|---|
11.32 | -0.00 | -0.00 |
-0.00 | 11.32 | 0.00 |
-0.00 | 0.00 | 4.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.07 | -0.00 | -0.00 |
-0.00 | 23.07 | 0.00 |
-0.00 | 0.00 | 17.01 |
Polycrystalline dielectric constant
εpoly∞
9.00
|
Polycrystalline dielectric constant
εpoly
21.05
|
Refractive Index n3.00 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbCuF3 (mp-8858) | 0.4988 | 0.000 | 3 |
CsAgCl3 (mp-28610) | 0.2804 | 0.000 | 3 |
CsAuCl3 (mp-23484) | 0.2559 | 0.000 | 3 |
KCrF3 (mp-560547) | 0.7063 | 0.000 | 3 |
CsAuBr3 (mp-569548) | 0.0774 | 0.000 | 3 |
Ba2UCuO6 (mp-9238) | 0.6065 | 0.032 | 4 |
Cs2AgAuCl6 (mp-567776) | 0.2140 | 0.000 | 4 |
Ba2CuWO6 (mp-505618) | 0.6387 | 0.040 | 4 |
Ba2CuTeO6 (mp-10335) | 0.6081 | 0.022 | 4 |
Cs2HgPdCl6 (mp-1079232) | 0.1939 | 0.002 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Au I |
Final Energy/Atom-2.4693 eV |
Corrected Energy-26.9666 eV
Uncorrected energy = -24.6926 eV
Composition-based energy adjustment (-0.379 eV/atom x 6.0 atoms) = -2.2740 eV
Corrected energy = -26.9666 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)