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-1.135 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2O |
Band Gap1.324 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.000 | 245.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.000 | 200.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.001 | 245.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.004 | 236.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.005 | 236.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.005 | 189.2 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.010 | 331.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.011 | 331.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.013 | 200.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.015 | 283.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.018 | 245.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.019 | 200.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.026 | 189.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.032 | 189.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.033 | 236.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.036 | 236.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.037 | 133.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.038 | 236.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.039 | 141.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.040 | 163.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.042 | 200.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.050 | 236.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.050 | 94.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.050 | 236.5 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.051 | 245.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.055 | 200.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.062 | 189.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.069 | 267.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.075 | 267.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.078 | 200.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.091 | 267.5 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.092 | 200.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.099 | 236.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.100 | 200.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.101 | 163.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.106 | 189.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.114 | 163.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.120 | 236.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.125 | 200.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.126 | 141.9 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.127 | 245.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.129 | 189.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.133 | 189.2 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 0.140 | 267.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 0.141 | 163.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.147 | 236.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.151 | 200.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 0.152 | 163.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.153 | 331.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.159 | 267.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
55 | 7 | 7 | 0 | 0 | 0 |
7 | 55 | 7 | 0 | 0 | 0 |
7 | 7 | 55 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.5 | -2.0 | -2.0 | -0.0 | 0.0 | 0.0 |
-2.0 | 18.5 | -2.0 | -0.0 | -0.0 | -0.0 |
-2.0 | -2.0 | 18.5 | 0.0 | -0.0 | -0.0 |
-0.0 | -0.0 | 0.0 | 352.8 | -0.0 | -0.0 |
0.0 | -0.0 | -0.0 | -0.0 | 352.8 | 0.0 |
0.0 | -0.0 | -0.0 | -0.0 | 0.0 | 352.8 |
Shear Modulus GV11 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR23 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy8.06 |
Poisson's Ratio0.34 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.49 | 0.00 | -0.00 |
0.00 | 3.49 | -0.00 |
-0.00 | -0.00 | 3.49 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.11 | 0.00 | -0.00 |
0.00 | 14.11 | -0.00 |
-0.00 | -0.00 | 14.11 |
Polycrystalline dielectric constant
εpoly∞
3.49
|
Polycrystalline dielectric constant
εpoly
14.11
|
Refractive Index n1.87 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiZnAs (mp-9124) | 0.0000 | 0.000 | 3 |
NbCoSb (mp-31460) | 0.0000 | 0.021 | 3 |
LiAlGe (mp-5920) | 0.0000 | 0.000 | 3 |
LuSbPt (mp-10194) | 0.0000 | 0.000 | 3 |
LiPrSn (mp-12718) | 0.0000 | 0.158 | 3 |
HgF2 (mp-8177) | 0.0000 | 0.000 | 2 |
NdH2 (mp-24096) | 0.0000 | 0.000 | 2 |
SnO2 (mp-12979) | 0.0000 | 0.246 | 2 |
Si2Ru (mp-12874) | 0.0000 | 0.289 | 2 |
Rb2Se (mp-11327) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv O |
Final Energy/Atom-3.2040 eV |
Corrected Energy-10.3143 eV
-10.3143 eV = -9.6120 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)
|
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)