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-2.889 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.652 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] |
---|---|---|---|---|
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.000 | 228.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.000 | 186.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.000 | 57.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.000 | 46.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.000 | 32.9 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.001 | 228.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.001 | 186.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.002 | 228.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.003 | 139.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.003 | 57.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.003 | 46.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.003 | 32.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.006 | 228.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.010 | 164.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.012 | 65.9 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.014 | 57.0 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.014 | 46.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.015 | 279.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.016 | 32.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.016 | 197.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.016 | 263.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.016 | 230.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.016 | 230.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.017 | 230.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.018 | 326.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.018 | 228.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.018 | 46.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.020 | 32.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.022 | 164.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.022 | 93.2 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.023 | 186.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.024 | 131.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.025 | 139.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.028 | 139.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.028 | 230.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.033 | 46.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.035 | 32.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.037 | 46.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.038 | 93.2 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.040 | 285.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.040 | 32.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.041 | 65.9 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.045 | 326.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.047 | 46.6 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.047 | 263.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.051 | 164.7 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.054 | 57.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.054 | 131.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.055 | 93.2 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.056 | 46.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
50 | 10 | 10 | 0 | 0 | 0 |
10 | 50 | 10 | 0 | 0 | 0 |
10 | 10 | 50 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.6 | -3.7 | -3.7 | 0 | 0 | 0 |
-3.7 | 21.6 | -3.7 | 0 | 0 | 0 |
-3.7 | -3.7 | 21.6 | 0 | 0 | 0 |
0 | 0 | 0 | 94.4 | 0 | 0 |
0 | 0 | 0 | 0 | 94.4 | 0 |
0 | 0 | 0 | 0 | 0 | 94.4 |
Shear Modulus GV14 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.06 | -0.00 | 0.00 |
-0.00 | 2.06 | 0.00 |
0.00 | 0.00 | 2.06 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.29 | -0.00 | 0.00 |
-0.00 | 7.29 | 0.00 |
0.00 | 0.00 | 7.29 |
Polycrystalline dielectric constant
εpoly∞
2.06
|
Polycrystalline dielectric constant
εpoly
7.29
|
Refractive Index n1.43 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.090 | 23.806 | 1.373 | 7.761 | |||
pack_evans_james | -4.090 | 23.808 | 0.152 | 3.921 | |||
vinet | -4.090 | 23.783 | 1.405 | 6.060 | |||
tait | -4.090 | 23.786 | 0.154 | 6.099 | |||
birch_euler | -4.090 | 23.799 | 0.173 | 0.957 | |||
pourier_tarantola | -4.091 | 23.770 | 0.027 | 3.028 | |||
birch_lagrange | -4.093 | 23.775 | 0.102 | 6.614 | |||
murnaghan | -4.090 | 23.841 | 0.148 | 3.736 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
PuBi (mp-22879) | 0.0000 | 0.023 | 2 |
MgO (mp-1265) | 0.0000 | 0.000 | 2 |
ErP (mp-1144) | 0.0000 | 0.000 | 2 |
TmS (mp-1766) | 0.0000 | 0.000 | 2 |
AgI (mp-22919) | 0.0000 | 0.092 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv F |
Final Energy/Atom-4.0895 eV |
Corrected Energy-8.1791 eV
-8.1791 eV = -8.1791 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)