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-0.757 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. |
Density7.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.002 | 170.3 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.035 | 198.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.037 | 198.7 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.044 | 198.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.135 | 170.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.165 | 140.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.184 | 198.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.209 | 140.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.215 | 140.5 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 0.397 | 140.5 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 0.410 | 140.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.712 | 140.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.722 | 140.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.722 | 140.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.966 | 198.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
195 | 88 | 88 | 0 | 0 | 0 |
88 | 228 | 98 | 3 | 0 | 0 |
88 | 98 | 228 | -3 | 0 | 0 |
0 | 3 | -3 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 0 |
0 | 0 | 0 | 0 | 0 | 64 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -1.8 | -1.8 | 0 | 0 | 0 |
-1.8 | 5.9 | -1.8 | -0.4 | 0 | 0 |
-1.8 | -1.8 | 5.9 | 0.4 | 0 | 0 |
0 | -0.4 | 0.4 | 16.8 | 0 | 0 |
0 | 0 | 0 | 0 | 15.7 | 0 |
0 | 0 | 0 | 0 | 0 | 15.7 |
Shear Modulus GV63 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf3(MnGa3)2 (mp-637052) | 0.6729 | 0.036 | 3 |
Zn36Ga5Ni8 (mp-30707) | 0.6817 | 0.017 | 3 |
Al17(SiPd2)4 (mp-18663) | 0.2541 | 0.081 | 3 |
Fe2CuGe2 (mp-21141) | 0.7193 | 0.002 | 3 |
Al3Fe2Si3 (mp-29066) | 0.6390 | 0.006 | 3 |
Al13Os4 (mp-567929) | 0.4934 | 0.000 | 2 |
Ge8Pd21 (mp-582201) | 0.5854 | 0.018 | 2 |
Al21Pd8 (mp-1498) | 0.0783 | 0.000 | 2 |
Sm10Pd21 (mp-662804) | 0.6862 | 0.000 | 2 |
Sm10Pd21 (mp-648832) | 0.6874 | 0.018 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Pt |
Final Energy/Atom-5.1437 eV |
Corrected Energy-298.3318 eV
-298.3318 eV = -298.3318 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)