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-1.797 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.320 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> | 223.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 193.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 111.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 223.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 223.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 111.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 158.1 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 193.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 223.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 111.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 111.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 158.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 223.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 111.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 158.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 193.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 223.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 111.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 158.1 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 158.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 111.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 111.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 223.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 193.7 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 158.1 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 223.6 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 193.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 111.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 111.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 158.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 111.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 158.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 193.7 |
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) |
|||||
---|---|---|---|---|---|
104.3 | -32 | -32 | 0 | 0 | 0 |
-32 | 104.3 | -32 | 0 | 0 | 0 |
-32 | -32 | 104.3 | 0 | 0 | 0 |
0 | 0 | 0 | 184.5 | 0 | 0 |
0 | 0 | 0 | 0 | 184.5 | 0 |
0 | 0 | 0 | 0 | 0 | 184.5 |
Shear Modulus GV5 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.73 | -0.00 | 0.00 |
-0.00 | 2.73 | -0.00 |
0.00 | -0.00 | 2.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.16 | -0.00 | 0.00 |
-0.00 | 7.16 | -0.00 |
0.00 | -0.00 | 7.16 |
Polycrystalline dielectric constant
εpoly∞
2.73
|
Polycrystalline dielectric constant
εpoly
7.16
|
Refractive Index n1.65 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs2PtCl6 (mp-23406) | 0.0144 | 0.000 | 3 |
K2MnF6 (mp-557397) | 0.0113 | 0.000 | 3 |
Eu2FeH6 (mp-1079126) | 0.0219 | 0.000 | 3 |
K2MnF6 (mp-614122) | 0.0114 | 0.000 | 3 |
Rb2PdF6 (mp-14088) | 0.0284 | 0.000 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.6036 | 0.000 | 4 |
Cs4BiSbCl12 (mp-23583) | 0.6789 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.4518 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6427 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ge_d Cl |
Final Energy/Atom-3.3452 eV |
Corrected Energy-33.7912 eV
Uncorrected energy = -30.1072 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -33.7912 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)