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-0.434 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYAl3 |
Band Gap0.000 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 ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.001 | 33.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.002 | 232.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.004 | 33.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.005 | 99.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.006 | 33.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.014 | 232.9 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.022 | 199.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.028 | 299.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.029 | 299.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.029 | 299.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.037 | 232.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.039 | 232.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.056 | 266.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.059 | 33.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.062 | 232.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.063 | 299.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.069 | 166.4 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.070 | 135.5 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.070 | 232.9 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.077 | 133.1 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.090 | 166.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.122 | 99.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.128 | 166.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.129 | 232.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.131 | 131.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.132 | 299.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.133 | 266.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.141 | 133.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.144 | 232.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.145 | 232.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.161 | 232.9 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.164 | 266.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.169 | 33.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.174 | 232.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.183 | 232.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.201 | 166.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.205 | 262.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.208 | 266.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.212 | 266.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.226 | 232.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.227 | 232.9 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.229 | 266.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.232 | 166.4 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.240 | 166.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.254 | 166.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.261 | 166.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.264 | 266.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.269 | 262.7 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.278 | 133.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.288 | 232.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
117 | 37 | 49 | -3 | 0 | 0 |
37 | 117 | 49 | 3 | 0 | 0 |
49 | 49 | 155 | 0 | 0 | 0 |
-3 | 3 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | -3 |
0 | 0 | 0 | 0 | -3 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.4 | -2.3 | -2.6 | 0.6 | 0 | 0 |
-2.3 | 10.4 | -2.6 | -0.6 | 0 | 0 |
-2.6 | -2.6 | 8.1 | 0 | 0 | 0 |
0.6 | -0.6 | 0 | 14.9 | 0 | 0 |
0 | 0 | 0 | 0 | 14.9 | 1.1 |
0 | 0 | 0 | 0 | 1.1 | 25.3 |
Shear Modulus GV52 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy0.39 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoGa3 (mp-973850) | 0.2573 | 0.012 | 2 |
BaPb3 (mp-21446) | 0.1541 | 0.000 | 2 |
TbAl3 (mp-369) | 0.0053 | 0.003 | 2 |
HoGa3 (mp-570953) | 0.2707 | 0.013 | 2 |
MgTi (mp-1094341) | 0.2905 | 0.198 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Al |
Final Energy/Atom-4.8597 eV |
Corrected Energy-58.3169 eV
-58.3169 eV = -58.3169 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)