Final Magnetic Moment3.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.731 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.280 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 161.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 197.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 114.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 197.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 228.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 228.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 114.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 161.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 228.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 161.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 114.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 161.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 161.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 197.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 197.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 197.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 197.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 228.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 161.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 161.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 197.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 114.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 161.4 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 197.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 228.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 197.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 114.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 197.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 114.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 161.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 161.4 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 161.4 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 197.7 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 228.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 197.7 |
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) |
||
---|---|---|
2.88 | -0.00 | 0.00 |
-0.00 | 2.88 | 0.00 |
0.00 | 0.00 | 2.88 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.04 | -0.00 | 0.00 |
-0.00 | 6.04 | 0.00 |
0.00 | 0.00 | 6.04 |
Polycrystalline dielectric constant
εpoly∞
2.88
|
Polycrystalline dielectric constant
εpoly
6.04
|
Refractive Index n1.70 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs2IrCl6 (mp-28651) | 0.0063 | 0.000 | 3 |
Cs2TiCl6 (mp-27828) | 0.0229 | 0.000 | 3 |
Na2H6Pt (mp-690785) | 0.0199 | 0.000 | 3 |
Eu2FeH6 (mp-1079126) | 0.0192 | 0.000 | 3 |
Rb2PdF6 (mp-14088) | 0.0127 | 0.000 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.6138 | 0.000 | 4 |
Cs4BiSbCl12 (mp-23583) | 0.6932 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.4478 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6499 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Re_pv Cl |
Final Energy/Atom-4.1487 eV |
Corrected Energy-41.0227 eV
Uncorrected energy = -37.3387 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -41.0227 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)