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-1.686 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.254 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†
|
sign indicates spin ↑ ↓
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> | 221.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 110.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 156.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 191.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 110.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 221.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 110.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 221.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 156.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 191.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 221.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 110.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 110.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 156.5 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 191.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 110.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 221.3 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 156.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 110.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 156.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 191.7 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 221.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 110.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 221.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 156.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 110.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 156.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 191.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
15 | 8 | 8 | 0 | 0 | 0 |
8 | 15 | 8 | 0 | 0 | 0 |
8 | 8 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
95.4 | -31.3 | -31.3 | 0 | 0 | 0 |
-31.3 | 95.4 | -31.3 | 0 | 0 | 0 |
-31.3 | -31.3 | 95.4 | 0 | 0 | 0 |
0 | 0 | 0 | 172 | 0 | 0 |
0 | 0 | 0 | 0 | 172 | 0 |
0 | 0 | 0 | 0 | 0 | 172 |
Shear Modulus GV5 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.29 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.07 | 0.00 | 0.00 |
0.00 | 3.07 | 0.00 |
0.00 | 0.00 | 3.07 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.19 | 0.00 | 0.00 |
0.00 | 10.19 | 0.00 |
0.00 | 0.00 | 10.19 |
Polycrystalline dielectric constant
εpoly∞
3.07
|
Polycrystalline dielectric constant
εpoly
10.19
|
Refractive Index n1.75 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Pb_d Cl |
Final Energy/Atom-3.1588 eV |
Corrected Energy-28.4288 eV
-28.4288 eV = -28.4288 eV (uncorrected energy)
|
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)