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-0.975 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. |
Density2.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.937 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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
Crystal Systemcubic |
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] |
---|---|---|---|---|
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.000 | 90.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.004 | 157.0 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.005 | 157.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.005 | 128.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.006 | 157.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.015 | 181.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.018 | 128.2 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.019 | 157.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.019 | 128.2 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.038 | 157.0 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.039 | 157.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.040 | 256.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.040 | 128.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.042 | 157.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.043 | 128.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.053 | 256.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.077 | 256.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.128 | 256.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.186 | 181.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.188 | 256.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.210 | 271.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.236 | 271.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.240 | 271.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.248 | 256.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.248 | 256.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.259 | 256.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.327 | 128.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.332 | 271.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.347 | 90.6 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.351 | 256.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.351 | 181.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.354 | 128.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.360 | 128.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.377 | 90.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.464 | 128.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.488 | 128.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.574 | 271.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.611 | 271.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.867 | 256.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
268 | 22 | 22 | 0 | 0 | 0 |
22 | 268 | 22 | 0 | 0 | 0 |
22 | 22 | 268 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 88 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 3.8 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 11.3 | 0 | 0 |
0 | 0 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | 0 | 0 | 11.3 |
Shear Modulus GV102 GPa |
Bulk Modulus KV104 GPa |
Shear Modulus GR100 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH101 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.13 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.60 | 0.00 | 0.00 |
0.00 | 4.60 | 0.00 |
0.00 | 0.00 | 4.60 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.65 | 0.00 | 0.00 |
0.00 | 9.65 | 0.00 |
0.00 | 0.00 | 9.65 |
Polycrystalline dielectric constant
εpoly∞
4.60
|
Polycrystalline dielectric constant
εpoly
9.65
|
Refractive Index n2.15 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3FeN2 (mp-28628) | 0.6964 | 0.000 | 3 |
Li3GaN2 (mp-3887) | 0.3372 | 0.000 | 3 |
Li3ScN2 (mp-542435) | 0.3964 | 0.000 | 3 |
Li3InN2 (mp-1029562) | 0.6017 | 0.000 | 3 |
Li3CoN2 (mp-1029492) | 0.3200 | 0.004 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al N |
Final Energy/Atom-5.2049 eV |
Corrected Energy-249.8330 eV
-249.8330 eV = -249.8330 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)