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 OrderingUnknown |
Formation Energy / Atom-1.560 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. |
Density1.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.386 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.000 | 163.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.000 | 65.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.001 | 261.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.002 | 138.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.003 | 32.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.003 | 46.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.003 | 170.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.003 | 163.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.004 | 226.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.004 | 130.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.006 | 196.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.010 | 226.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.012 | 185.2 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.012 | 226.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.013 | 32.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.013 | 46.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.013 | 32.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.013 | 46.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.014 | 56.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.015 | 324.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.016 | 185.2 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.016 | 226.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.021 | 185.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.021 | 229.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.021 | 229.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.021 | 226.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.025 | 32.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.025 | 46.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.026 | 56.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.026 | 32.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.027 | 46.3 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.027 | 56.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.032 | 294.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.033 | 261.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.034 | 229.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.037 | 185.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.037 | 226.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.039 | 226.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.040 | 283.5 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.041 | 324.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.042 | 226.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.052 | 32.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.053 | 261.9 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.053 | 46.3 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.053 | 56.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.054 | 277.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.059 | 46.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.061 | 226.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.061 | 229.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.061 | 46.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 19 | 19 | 0 | 0 | 0 |
19 | 83 | 19 | 0 | 0 | 0 |
19 | 19 | 83 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.1 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 13.1 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 13.1 | 0 | 0 | 0 |
0 | 0 | 0 | 29.6 | 0 | 0 |
0 | 0 | 0 | 0 | 29.6 | 0 |
0 | 0 | 0 | 0 | 0 | 29.6 |
Shear Modulus GV33 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.18 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.86 | -0.00 | -0.00 |
-0.00 | 3.86 | 0.00 |
-0.00 | 0.00 | 3.86 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.42 | 0.00 | 0.00 |
0.00 | 7.42 | 0.00 |
0.00 | 0.00 | 7.42 |
Polycrystalline dielectric constant
εpoly∞
3.86
|
Polycrystalline dielectric constant
εpoly
7.42
|
Refractive Index n1.97 |
Potentially ferroelectric?False |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErH2 (mp-24192) | 0.0000 | 0.000 | 2 |
Al2Pd (mp-16522) | 0.0000 | 0.037 | 2 |
PrO2 (mp-1302) | 0.0000 | 0.084 | 2 |
NbH2 (mp-24154) | 0.0000 | 0.000 | 2 |
Cu2Se (mp-22297) | 0.0000 | 0.146 | 2 |
DyNiSb (mp-4510) | 0.0000 | 0.000 | 3 |
ZrSbRu (mp-31457) | 0.0000 | 0.000 | 3 |
MnSnIr (mp-11480) | 0.0000 | 0.509 | 3 |
HfSbRh (mp-10367) | 0.0000 | 0.487 | 3 |
ScNiSb (mp-3432) | 0.0000 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv S |
Final Energy/Atom-3.9875 eV |
Corrected Energy-12.6261 eV
-12.6261 eV = -11.9626 eV (uncorrected energy) - 0.6635 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)