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-0.807 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.209 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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.
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] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.015 | 75.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.015 | 126.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.029 | 100.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.036 | 25.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.041 | 75.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.054 | 235.6 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.057 | 176.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.057 | 75.6 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.063 | 115.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.072 | 176.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.073 | 25.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.074 | 142.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.074 | 199.3 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.078 | 277.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.085 | 302.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.099 | 100.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.103 | 199.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.116 | 75.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.122 | 25.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.122 | 226.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.122 | 226.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.133 | 25.2 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.146 | 132.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.155 | 327.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.168 | 265.8 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.194 | 265.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.205 | 75.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.207 | 302.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.224 | 327.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.227 | 115.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.231 | 332.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.235 | 226.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.238 | 302.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.239 | 327.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.257 | 132.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.286 | 265.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.287 | 302.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.302 | 265.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.304 | 284.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.305 | 151.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.322 | 332.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.329 | 176.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.360 | 332.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.364 | 327.5 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.377 | 176.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.402 | 132.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.406 | 199.3 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 0.455 | 230.2 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.461 | 277.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.477 | 327.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
586 | 124 | 49 | 23 | 0 | 0 |
124 | 586 | 49 | -23 | 0 | 0 |
49 | 49 | 456 | 0 | 0 | 0 |
23 | -23 | 0 | 178 | 0 | 0 |
0 | 0 | 0 | 0 | 178 | 23 |
0 | 0 | 0 | 0 | 23 | 231 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.8 | -0.4 | -0.2 | -0.3 | 0 | 0 |
-0.4 | 1.8 | -0.2 | 0.3 | 0 | 0 |
-0.2 | -0.2 | 2.2 | 0 | 0 | 0 |
-0.3 | 0.3 | 0 | 5.7 | 0 | 0 |
0 | 0 | 0 | 0 | 5.7 | -0.6 |
0 | 0 | 0 | 0 | -0.6 | 4.4 |
Shear Modulus GV211 GPa |
Bulk Modulus KV230 GPa |
Shear Modulus GR204 GPa |
Bulk Modulus KR224 GPa |
Shear Modulus GVRH207 GPa |
Bulk Modulus KVRH227 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.15 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.53 | 0.00 | 0.00 |
0.00 | 5.53 | 0.00 |
0.00 | 0.00 | 6.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.41 | 0.00 | 0.00 |
0.00 | 6.41 | 0.00 |
0.00 | 0.00 | 6.39 |
Polycrystalline dielectric constant
εpoly∞
5.75
|
Polycrystalline dielectric constant
εpoly
6.40
|
Refractive Index n2.40 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B4C (mp-530074) | 0.1872 | 0.097 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B O |
Final Energy/Atom-7.1392 eV |
Corrected Energy-101.3530 eV
-101.3530 eV = -99.9484 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)