Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.000 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. |
Density0.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.694 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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 1 1> | <1 1 1> | 122.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 176.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 195.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 122.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 203.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 136.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 203.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 156.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 270.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 240.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 240.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 97.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 237.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 163.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 245.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 210.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 58.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 332.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 195.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 215.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 304.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 300.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 330.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 330.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 326.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 210.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 240.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 81.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 237.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 205.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 254.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 81.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.0 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 163.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 90.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 270.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 90.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 270.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 304.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 296.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-0 | -0 | -0 | 0 | 0 | 0 |
-0 | -0 | -0 | 0 | 0 | 0 |
-0 | -0 | -1 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4326 | -9148.9 | 2655.5 | 0 | 0 | 0 |
-9148.9 | 4326 | 2655.6 | 0 | 0 | 0 |
2655.5 | 2655.6 | -4227.4 | 0 | 0 | 0 |
0 | 0 | 0 | 31792.7 | 0 | 0 |
0 | 0 | 0 | 0 | 31792.7 | 0 |
0 | 0 | 0 | 0 | 0 | 26949.7 |
Shear Modulus GV0 GPa |
Bulk Modulus KV-0 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR-0 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH-0 GPa |
Elastic Anisotropy-3.59 |
Poisson's Ratio0.54 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.25 | 0.00 | 0.00 |
0.00 | 1.24 | 0.00 |
0.00 | 0.00 | 1.25 |
Dielectric Tensor εij (total) |
||
---|---|---|
1.25 | 0.00 | 0.00 |
0.00 | 1.24 | 0.00 |
0.00 | 0.00 | 1.25 |
Polycrystalline dielectric constant
εpoly∞
1.25
|
Polycrystalline dielectric constant
εpoly
1.25
|
Refractive Index n1.12 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoAs (mp-9998) | 0.6689 | 0.051 | 2 |
AlSn (mp-7760) | 0.4670 | 0.207 | 2 |
Si3Pt (mp-972763) | 0.0428 | 0.262 | 2 |
MgAs (mp-973740) | 0.2654 | 0.149 | 2 |
GaAu (mp-30379) | 0.5570 | 0.000 | 2 |
Ge (mp-1061054) | 0.7372 | 0.236 | 1 |
Rb (mp-1063817) | 0.6256 | 0.181 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H |
Final Energy/Atom-1.1121 eV |
Corrected Energy-6.4795 eV
-6.4795 eV = -2.2241 eV (uncorrected energy) - 4.2553 eV (MP Gas 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)