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-1.732 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.559 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 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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 235.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 117.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 166.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 235.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 166.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 166.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 166.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 235.1 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 166.3 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 166.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 166.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 235.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 166.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 117.6 |
Si (mp-149) | <1 1 0> | <1 1 0> | 166.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 166.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 166.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 166.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 166.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 166.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 235.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 235.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 117.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 235.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 117.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 166.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 166.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 117.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
13 | 6 | 6 | 0 | 0 | 0 |
6 | 13 | 6 | 0 | 0 | 0 |
6 | 6 | 13 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
98.3 | -28.7 | -28.7 | 0 | 0 | 0 |
-28.7 | 98.3 | -28.7 | 0 | 0 | 0 |
-28.7 | -28.7 | 98.3 | 0 | 0 | 0 |
0 | 0 | 0 | 207.2 | 0 | 0 |
0 | 0 | 0 | 0 | 207.2 | 0 |
0 | 0 | 0 | 0 | 0 | 207.2 |
Shear Modulus GV4 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.95 | 0.00 | -0.00 |
0.00 | 2.95 | -0.00 |
-0.00 | -0.00 | 2.95 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.89 | 0.00 | -0.00 |
0.00 | 9.89 | -0.00 |
-0.00 | -0.00 | 9.89 |
Polycrystalline dielectric constant
εpoly∞
2.95
|
Polycrystalline dielectric constant
εpoly
9.89
|
Refractive Index n1.72 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2RuCl6 (mp-23471) | 0.0047 | 0.000 | 3 |
K2PtBr6 (mp-27691) | 0.0064 | 0.000 | 3 |
Rb2WBr6 (mp-29481) | 0.0064 | 0.000 | 3 |
K2ReBr6 (mp-23021) | 0.0047 | 0.000 | 3 |
Rb2SnCl6 (mp-23059) | 0.0070 | 0.000 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.7340 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.2870 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6188 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Pb_d Cl |
Final Energy/Atom-3.1794 eV |
Corrected Energy-32.2984 eV
Uncorrected energy = -28.6144 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -32.2984 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)