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-0.360 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. |
Density1.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.792 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.002 | 104.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.003 | 225.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.004 | 225.4 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.005 | 242.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.013 | 104.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.016 | 208.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.019 | 300.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 0.024 | 161.7 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 0.024 | 161.7 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.025 | 132.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.025 | 208.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.025 | 132.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.026 | 132.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.026 | 300.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.026 | 300.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.027 | 161.7 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.027 | 132.0 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 0.028 | 80.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 0.031 | 161.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 0.033 | 161.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.035 | 225.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 0.036 | 161.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.043 | 75.1 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.044 | 300.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.044 | 225.4 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.045 | 264.0 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 0.046 | 161.7 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.046 | 150.3 |
Fe2O3 (mp-24972) | <1 0 1> | <0 1 1> | 0.046 | 220.7 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.050 | 104.4 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.053 | 80.8 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 0.054 | 161.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.055 | 300.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.057 | 225.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.060 | 208.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.061 | 208.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.064 | 132.0 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 0.067 | 161.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.070 | 264.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.073 | 132.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.075 | 242.5 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.078 | 208.7 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.093 | 208.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.097 | 150.3 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.098 | 132.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.109 | 208.7 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.110 | 128.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.117 | 225.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.121 | 208.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.123 | 225.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | 16 | 19 | 0 | 0 | 0 |
16 | 34 | 17 | 0 | 0 | 0 |
19 | 17 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
39.3 | -13.1 | -11.3 | 0 | 0 | 0 |
-13.1 | 39.2 | -8.5 | 0 | 0 | 0 |
-11.3 | -8.5 | 28.8 | 0 | 0 | 0 |
0 | 0 | 0 | 91.9 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 89.3 |
Shear Modulus GV12 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.11202 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.12726 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.11161 |
Piezoelectric Modulus ‖eij‖max0.12726 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.74 | 0.00 | 0.00 |
0.00 | 6.69 | 0.00 |
0.00 | 0.00 | 6.62 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.10 | 0.00 | 0.00 |
0.00 | 11.23 | 0.00 |
0.00 | 0.00 | 11.58 |
Polycrystalline dielectric constant
εpoly∞
6.68
|
Polycrystalline dielectric constant
εpoly
10.97
|
Refractive Index n2.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3VS4 (mp-768423) | 0.5689 | 0.083 | 3 |
Li3BiS3 (mp-753444) | 0.5673 | 0.059 | 3 |
Li4CoO4 (mp-779940) | 0.4698 | 0.098 | 3 |
Li3FeS3 (mp-752670) | 0.5729 | 0.280 | 3 |
Cd2PCl2 (mp-31276) | 0.5474 | 0.015 | 3 |
Li2CoOF3 (mp-782715) | 0.4862 | 0.077 | 4 |
KLi3PbO4 (mp-559106) | 0.6467 | 0.000 | 4 |
Li6Ti2S6O (mp-770212) | 0.5227 | 0.051 | 4 |
Li8Co3NiO8 (mp-764388) | 0.6657 | 0.094 | 4 |
Li8FeCo3O8 (mp-764400) | 0.6096 | 0.107 | 4 |
AgP2 (mp-8200) | 0.5850 | 0.015 | 2 |
Bi2O3 (mp-23262) | 0.5642 | 0.000 | 2 |
In4Te3 (mp-617281) | 0.5806 | 0.000 | 2 |
MgSi2 (mp-1073268) | 0.5759 | 0.194 | 2 |
In4Se3 (mp-19932) | 0.5532 | 0.027 | 2 |
Sr2AlCr2GaO7 (mvc-312) | 0.6993 | 0.186 | 5 |
Sr2AlGaCo2O7 (mvc-3397) | 0.7283 | 0.319 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.7129 | 0.120 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.5708 | 0.000 | 5 |
Si (mp-676011) | 0.7138 | 0.445 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv P |
Final Energy/Atom-4.7216 eV |
Corrected Energy-188.8621 eV
-188.8621 eV = -188.8621 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)