Final Magnetic Moment2.001 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-0.886 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. |
Density4.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <1 0 0> | 221.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 192.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 221.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 156.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 110.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 156.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 192.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 221.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 221.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 110.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 156.8 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 192.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 110.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 156.8 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 192.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 221.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 221.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 110.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 110.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 156.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 192.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 110.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 156.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 110.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 156.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 110.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 221.8 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 221.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 110.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
16 | 12 | 12 | 0 | 0 | 0 |
12 | 16 | 12 | 0 | 0 | 0 |
12 | 12 | 16 | 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) |
|||||
---|---|---|---|---|---|
213.4 | -94.3 | -94.3 | 0 | 0 | 0 |
-94.3 | 213.4 | -94.3 | 0 | 0 | 0 |
-94.3 | -94.3 | 213.4 | 0 | 0 | 0 |
0 | 0 | 0 | 179.3 | 0 | 0 |
0 | 0 | 0 | 0 | 179.3 | 0 |
0 | 0 | 0 | 0 | 0 | 179.3 |
Shear Modulus GV4 GPa |
Bulk Modulus KV13 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH13 GPa |
Elastic Anisotropy2.07 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb2ZrCl6 (mp-27831) | 0.0071 | 0.000 | 3 |
Cs2HfI6 (mp-29398) | 0.0089 | 0.000 | 3 |
Rb2PdI6 (mp-628606) | 0.0000 | 0.021 | 3 |
K2WCl6 (mp-568914) | 0.0090 | 0.000 | 3 |
Tl2MoCl6 (mp-29562) | 0.0034 | 0.000 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.7417 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.2738 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6157 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Os_pv Br |
Final Energy/Atom-3.4716 eV |
Corrected Energy-31.2448 eV
-31.2448 eV = -31.2448 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)