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-1.786 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. |
Density1.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.719 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.
Apply Gaussian smoothing:
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) | <1 0 0> | <1 1 0> | 144.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 247.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 130.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 227.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 86.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 155.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 137.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 163.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 138.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 357.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 86.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 208.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 328.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 273.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 55.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 144.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 115.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 136.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 28.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 155.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 163.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 144.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 277.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 55.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 277.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 163.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 328.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 311.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 119.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 55.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 208.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 328.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 273.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 190.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 115.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 163.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 114.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 253.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 192.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 149.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 268.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 0 | 10 | 0 | 0 | 0 |
0 | 4 | 2 | 0 | 0 | 0 |
10 | 2 | 29 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | -9 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18 | 3.3 | -6.3 | 0 | 0 | 0 |
3.3 | 285.1 | -22.4 | 0 | 0 | 0 |
-6.3 | -22.4 | 37.8 | 0 | 0 | 0 |
0 | 0 | 0 | 866.8 | 0 | 0 |
0 | 0 | 0 | 0 | -111.3 | 0 |
0 | 0 | 0 | 0 | 0 | 40477.3 |
Shear Modulus GV4 GPa |
Bulk Modulus KV13 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy155.01 |
Poisson's Ratio0.39 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.11827 |
-1.32801 | 1.92677 | -1.25230 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.00847 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max2.65411 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.82 | 0.00 | 0.00 |
0.00 | 1.68 | 0.00 |
0.00 | 0.00 | 1.71 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.32 | 0.00 | 0.00 |
0.00 | 13.57 | 0.00 |
0.00 | 0.00 | 15.30 |
Polycrystalline dielectric constant
εpoly∞
1.74
|
Polycrystalline dielectric constant
εpoly
10.39
|
Refractive Index n1.32 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HBr (mp-32684) | 0.4545 | 0.023 | 2 |
SN (mp-1078816) | 0.6307 | 0.690 | 2 |
NO (mp-31000) | 0.3700 | 0.467 | 2 |
F2 (mp-561203) | 0.2728 | 0.000 | 1 |
F2 (mp-760482) | 0.3704 | 0.000 | 1 |
Cl2 (mp-1008394) | 0.4063 | 0.000 | 1 |
H2 (mp-1066989) | 0.5057 | 0.000 | 1 |
O2 (mp-12957) | 0.5138 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H F |
Final Energy/Atom-4.1162 eV |
Corrected Energy-16.4647 eV
-16.4647 eV = -16.4647 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)