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-2.702 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. |
Density7.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.440 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.
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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] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.002 | 143.9 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.002 | 62.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.002 | 50.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.002 | 36.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.002 | 215.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.004 | 152.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.018 | 251.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.019 | 62.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.021 | 71.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.023 | 305.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.024 | 50.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.024 | 251.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.024 | 36.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.035 | 323.7 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.037 | 62.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.038 | 62.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.042 | 215.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.045 | 287.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.049 | 287.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.051 | 251.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.051 | 323.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.052 | 251.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.065 | 101.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.066 | 71.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.072 | 251.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.077 | 287.7 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.078 | 62.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.078 | 50.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.079 | 36.0 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.080 | 311.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.091 | 179.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.096 | 287.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.103 | 287.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.111 | 62.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.113 | 287.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.116 | 249.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.116 | 203.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.118 | 143.9 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.125 | 254.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.126 | 186.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.126 | 152.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.129 | 186.9 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.134 | 287.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.135 | 359.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.135 | 359.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.136 | 359.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.145 | 323.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.150 | 323.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.158 | 254.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.172 | 179.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 53 | 53 | 0 | 0 | 0 |
53 | 103 | 53 | 0 | 0 | 0 |
53 | 53 | 103 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.1 | -5.2 | -5.2 | 0 | 0 | 0 |
-5.2 | 15.1 | -5.2 | 0 | 0 | 0 |
-5.2 | -5.2 | 15.1 | 0 | 0 | 0 |
0 | 0 | 0 | 47.8 | 0 | 0 |
0 | 0 | 0 | 0 | 47.8 | 0 |
0 | 0 | 0 | 0 | 0 | 47.8 |
Shear Modulus GV22 GPa |
Bulk Modulus KV70 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH70 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.36 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.29 | -0.00 | -0.00 |
-0.00 | 3.29 | -0.00 |
-0.00 | -0.00 | 3.29 |
Dielectric Tensor εij (total) |
||
---|---|---|
33.29 | -0.00 | -0.00 |
-0.00 | 33.29 | -0.00 |
-0.00 | -0.00 | 33.29 |
Polycrystalline dielectric constant
εpoly∞
3.29
|
Polycrystalline dielectric constant
εpoly
33.29
|
Refractive Index n1.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnNiSb (mp-22541) | 0.0000 | 0.321 | 3 |
MgCuSb (mp-3522) | 0.0000 | 0.000 | 3 |
HoSnAu (mp-30390) | 0.0000 | 0.000 | 3 |
HfSbRu (mp-31456) | 0.0000 | 0.030 | 3 |
HfSnPt (mp-20889) | 0.0000 | 0.489 | 3 |
AcH2 (mp-24147) | 0.0000 | 0.000 | 2 |
Mg2Ge (mp-408) | 0.0000 | 0.000 | 2 |
K2Te (mp-1747) | 0.0000 | 0.000 | 2 |
CaF2 (mp-2741) | 0.0000 | 0.000 | 2 |
YH2 (mp-24650) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d F |
Final Energy/Atom-4.8863 eV |
Corrected Energy-15.5828 eV
Uncorrected energy = -14.6588 eV
Composition-based energy adjustment (-0.462 eV/atom x 2.0 atoms) = -0.9240 eV
Corrected energy = -15.5828 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)