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-1.314 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. |
Density5.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.598 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] |
---|---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.001 | 295.6 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.002 | 221.7 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.003 | 295.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.004 | 170.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.007 | 295.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.007 | 295.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.007 | 295.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.007 | 221.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.009 | 213.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.009 | 213.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.015 | 341.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.018 | 298.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.020 | 221.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.020 | 341.3 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.021 | 301.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.022 | 73.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.023 | 221.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.026 | 213.3 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.026 | 73.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.027 | 60.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.028 | 341.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.028 | 301.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.030 | 42.7 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.031 | 301.7 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.031 | 295.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.032 | 241.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.034 | 241.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.035 | 213.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.035 | 170.7 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.036 | 221.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.037 | 181.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.043 | 341.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 1> | 0.048 | 147.8 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.051 | 301.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.053 | 295.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.055 | 85.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.055 | 42.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.057 | 241.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.059 | 181.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.065 | 213.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.065 | 181.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.068 | 241.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.078 | 301.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.078 | 181.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.078 | 213.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.080 | 213.3 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.082 | 120.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.084 | 341.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.093 | 181.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.098 | 213.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
37 | 12 | 12 | 0 | 0 | 0 |
12 | 37 | 12 | 0 | 0 | 0 |
12 | 12 | 37 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32.6 | -8.1 | -8.1 | 0 | 0 | 0 |
-8.1 | 32.6 | -8.1 | 0 | 0 | 0 |
-8.1 | -8.1 | 32.6 | 0 | 0 | 0 |
0 | 0 | 0 | 253.5 | 0 | 0 |
0 | 0 | 0 | 0 | 253.5 | 0 |
0 | 0 | 0 | 0 | 0 | 253.5 |
Shear Modulus GV7 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy1.72 |
Poisson's Ratio0.36 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.08 | 0.00 | -0.00 |
0.00 | 4.08 | -0.00 |
-0.00 | -0.00 | 4.08 |
Dielectric Tensor εij (total) |
||
---|---|---|
24.53 | 0.00 | -0.00 |
0.00 | 24.53 | -0.00 |
-0.00 | -0.00 | 24.53 |
Polycrystalline dielectric constant
εpoly∞
4.08
|
Polycrystalline dielectric constant
εpoly
24.53
|
Refractive Index n2.02 |
Potentially ferroelectric?Unknown |
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 | 0.037 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
EuTe (mp-990558) | 0.0000 | 0.000 | 2 |
BiSe (mp-568844) | 0.0000 | 0.151 | 2 |
DyTe (mp-2159) | 0.0000 | 0.000 | 2 |
PuBi (mp-990493) | 0.0000 | 0.024 | 2 |
TmTe (mp-237) | 0.0000 | 0.035 | 2 |
As (mp-10) | 0.0000 | 0.112 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.400 | 1 |
C (mp-998866) | 0.0000 | 2.755 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Cl |
Final Energy/Atom-3.1226 eV |
Corrected Energy-6.2452 eV
-6.2452 eV = -6.2452 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)