Final Magnetic Moment0.001 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-1.050 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 Gap1.818 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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.000 | 93.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.000 | 66.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.000 | 186.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.000 | 186.6 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.000 | 114.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.001 | 93.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.001 | 66.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.002 | 114.3 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.002 | 114.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.006 | 279.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.008 | 114.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.010 | 114.3 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.010 | 114.3 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.010 | 93.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.011 | 279.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.011 | 66.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.012 | 329.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.015 | 329.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.018 | 66.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.020 | 197.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.023 | 279.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.023 | 263.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.026 | 114.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.026 | 279.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.027 | 93.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.027 | 114.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.027 | 93.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.028 | 66.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.028 | 186.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.028 | 66.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.030 | 329.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.031 | 329.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.032 | 114.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.032 | 93.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.033 | 131.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.034 | 66.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.038 | 329.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.047 | 93.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.049 | 114.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.049 | 93.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.052 | 66.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.053 | 197.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.060 | 263.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.062 | 263.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.065 | 329.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.068 | 329.9 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.072 | 93.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.072 | 93.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.074 | 263.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.075 | 66.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
26 | 8 | 8 | 0 | 0 | 0 |
8 | 26 | 8 | 0 | 0 | 0 |
8 | 8 | 26 | 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) |
|||||
---|---|---|---|---|---|
46.2 | -11.1 | -11.1 | 0 | 0 | 0 |
-11.1 | 46.2 | -11.1 | 0 | 0 | 0 |
-11.1 | -11.1 | 46.2 | 0 | 0 | 0 |
0 | 0 | 0 | 173.3 | 0 | 0 |
0 | 0 | 0 | 0 | 173.3 | 0 |
0 | 0 | 0 | 0 | 0 | 173.3 |
Shear Modulus GV7 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.29 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.31 | -0.00 | 0.00 |
-0.00 | 3.31 | 0.00 |
0.00 | 0.00 | 3.31 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.79 | -0.00 | 0.00 |
-0.00 | 6.79 | 0.00 |
0.00 | 0.00 | 6.79 |
Polycrystalline dielectric constant
εpoly∞
3.31
|
Polycrystalline dielectric constant
εpoly
6.79
|
Refractive Index n1.82 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbBiAu (mp-31142) | 0.0000 | 0.438 | 3 |
NbCoSb (mp-31460) | 0.0000 | 0.021 | 3 |
LiAlGe (mp-5920) | 0.0000 | 0.000 | 3 |
LiMgAs (mp-12558) | 0.0000 | 0.000 | 3 |
YSbPt (mp-4964) | 0.0000 | 0.000 | 3 |
Sn2Pt (mp-19962) | 0.0000 | 0.000 | 2 |
CdF2 (mp-241) | 0.0000 | 0.000 | 2 |
SnO2 (mp-12979) | 0.0000 | 0.246 | 2 |
Rb2O (mp-1394) | 0.0000 | 0.003 | 2 |
Si2Ru (mp-12874) | 0.0000 | 0.289 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Se |
Final Energy/Atom-2.8689 eV |
Corrected Energy-8.6068 eV
-8.6068 eV = -8.6068 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)