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-2.692 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.287 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
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.
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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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 230.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 249.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 194.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 108.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 129.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 140.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 140.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 238.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 233.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 110.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 205.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 205.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 140.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 357.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 136.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 129.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 249.0 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 233.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 227.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 194.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 357.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 97.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 105.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 314.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 173.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 216.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 249.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 227.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 105.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 238.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 70.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 108.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 140.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 287.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 147.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 147.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 86.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 151.6 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 258.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 86.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 270.7 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 227.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 258.3 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 205.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 270.7 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 230.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
289 | 68 | 91 | 0 | 0 | 0 |
68 | 131 | 30 | 0 | 0 | 0 |
91 | 30 | 334 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 126 | 0 |
0 | 0 | 0 | 0 | 0 | 106 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -2 | -1 | 0 | 0 | 0 |
-2 | 8.7 | -0.2 | 0 | 0 | 0 |
-1 | -0.2 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 26.4 | 0 | 0 |
0 | 0 | 0 | 0 | 7.9 | 0 |
0 | 0 | 0 | 0 | 0 | 9.4 |
Shear Modulus GV92 GPa |
Bulk Modulus KV126 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR101 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH114 GPa |
Elastic Anisotropy1.62 |
Poisson's Ratio0.21 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.44775 | -0.68721 | -0.15668 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 1.47606 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.07159 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.47606 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.91 | 0.00 | 0.00 |
0.00 | 2.98 | 0.00 |
0.00 | 0.00 | 2.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.03 | 0.00 | 0.00 |
0.00 | 11.02 | 0.00 |
0.00 | 0.00 | 8.32 |
Polycrystalline dielectric constant
εpoly∞
2.91
|
Polycrystalline dielectric constant
εpoly
8.79
|
Refractive Index n1.70 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeHO2 (mp-626102) | 0.3039 | 0.007 | 3 |
CuHO2 (mp-996999) | 0.5421 | 0.043 | 3 |
ScHO2 (mp-625150) | 0.4383 | 0.000 | 3 |
AlHO2 (mp-625404) | 0.6530 | 0.018 | 3 |
MnHO2 (mp-626314) | 0.5594 | 0.004 | 3 |
LiMn3Al2(HO2)6 (mp-762526) | 0.6408 | 0.198 | 5 |
LiMn3Al2(HO2)6 (mp-762489) | 0.6044 | 0.157 | 5 |
LiMn3Al2(HO2)6 (mp-762480) | 0.6275 | 0.109 | 5 |
LiMn3Al2(HO2)6 (mp-763680) | 0.6012 | 0.226 | 5 |
LiMn3Al2(HO2)6 (mp-690617) | 0.6055 | 0.020 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H O |
Final Energy/Atom-6.5611 eV |
Corrected Energy-55.2981 eV
-55.2981 eV = -52.4890 eV (uncorrected energy) - 2.8092 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)