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-2.497 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.985 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <1 0 0> | <1 0 0> | 295.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 106.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 313.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 224.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 295.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 303.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 126.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 219.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 318.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 168.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 146.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 219.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 60.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 257.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 318.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 295.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 84.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 197.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 219.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 303.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 337.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 149.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 318.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 223.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 287.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 313.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 303.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 168.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 210.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 318.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 146.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 219.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 168.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 146.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 210.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 84.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 197.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 84.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 126.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
52 | 14 | 30 | 0 | 0 | 0 |
14 | 52 | 30 | 0 | 0 | 0 |
30 | 30 | 94 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24 | -2.6 | -6.9 | 0 | 0 | 0 |
-2.6 | 24 | -6.9 | 0 | 0 | 0 |
-6.9 | -6.9 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 59.3 | 0 | 0 |
0 | 0 | 0 | 0 | 59.3 | 0 |
0 | 0 | 0 | 0 | 0 | 53.3 |
Shear Modulus GV19 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR33 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.21831 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.21831 | 0.00000 | 0.00000 |
0.18505 | 0.18505 | -0.46589 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.53436 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.76 | -0.00 | 0.00 |
-0.00 | 2.76 | 0.00 |
0.00 | 0.00 | 2.68 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.55 | -0.00 | 0.00 |
-0.00 | 7.55 | 0.00 |
0.00 | 0.00 | 6.14 |
Polycrystalline dielectric constant
εpoly∞
2.73
|
Polycrystalline dielectric constant
εpoly
7.08
|
Refractive Index n1.65 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv H Cl O |
Final Energy/Atom-5.1043 eV |
Corrected Energy-42.2391 eV
-42.2391 eV = -40.8345 eV (uncorrected energy) - 1.4046 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)