Final Magnetic Moment0.002 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-0.997 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.895 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 222.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 104.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 104.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.6 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 256.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 222.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 222.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 104.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 104.8 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 104.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 209.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 296.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 296.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 209.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 209.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 296.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 104.8 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 128.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 209.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 104.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 296.4 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 148.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 104.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 74.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 222.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 296.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.2 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 296.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 148.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 296.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 104.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 222.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 296.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 104.8 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 222.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
48 | 20 | 20 | 0 | 0 | 0 |
20 | 48 | 20 | 0 | 0 | 0 |
20 | 20 | 48 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
28.1 | -8.4 | -8.4 | 0.0 | -0.0 | 0.0 |
-8.4 | 28.1 | -8.4 | -0.0 | 0.0 | -0.0 |
-8.4 | -8.4 | 28.1 | -0.0 | -0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 101.7 | 0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | 0.0 | 101.7 | -0.0 |
0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 101.7 |
Shear Modulus GV11 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.33 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.44 | -0.00 | -0.00 |
-0.00 | 3.44 | 0.00 |
-0.00 | 0.00 | 3.44 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.23 | -0.00 | -0.00 |
-0.00 | 6.23 | 0.00 |
-0.00 | 0.00 | 6.23 |
Polycrystalline dielectric constant
εpoly∞
3.44
|
Polycrystalline dielectric constant
εpoly
6.23
|
Refractive Index n1.85 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiZnAs (mp-9124) | 0.0000 | 0.000 | 3 |
ErPbAu (mp-30377) | 0.0000 | 0.000 | 3 |
LiMgP (mp-10178) | 0.0000 | 0.377 | 3 |
USnPt (mp-30848) | 0.0000 | 0.008 | 3 |
MnSnPt (mp-21418) | 0.0000 | 0.048 | 3 |
HgF2 (mp-8177) | 0.0000 | 0.000 | 2 |
NdH2 (mp-24096) | 0.0000 | 0.000 | 2 |
HoH2 (mp-24152) | 0.0000 | 0.000 | 2 |
PIr2 (mp-2082) | 0.0000 | 0.000 | 2 |
Si2Ru (mp-12874) | 0.0000 | 0.289 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Te |
Final Energy/Atom-2.6986 eV |
Corrected Energy-8.0957 eV
-8.0957 eV = -8.0957 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)