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 OrderingUnknown |
Formation Energy / Atom-0.619 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl3Pd2 + Al21Pd8 |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.000 | 149.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.000 | 183.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.002 | 61.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.004 | 176.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.005 | 282.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.007 | 318.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.010 | 176.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.011 | 61.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.011 | 35.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.011 | 50.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.012 | 61.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.016 | 299.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.017 | 176.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.021 | 199.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.022 | 249.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.022 | 61.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.024 | 318.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.025 | 247.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.027 | 318.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.032 | 318.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.035 | 199.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.044 | 183.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.045 | 183.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.047 | 61.2 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.048 | 61.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.052 | 349.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.055 | 318.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.056 | 183.6 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.059 | 183.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.060 | 176.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.063 | 199.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.063 | 299.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.068 | 212.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.070 | 306.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.080 | 282.7 |
GaTe (mp-542812) | <1 0 -1> | <1 1 1> | 0.090 | 306.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.098 | 244.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.113 | 282.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.115 | 149.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.119 | 299.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.136 | 176.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.152 | 35.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.156 | 50.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.162 | 247.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.166 | 282.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.179 | 212.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.205 | 349.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.217 | 247.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.229 | 70.7 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 0.232 | 149.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 96 | 96 | 0 | 0 | 0 |
96 | 145 | 96 | 0 | 0 | 0 |
96 | 96 | 145 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.8 | -5.9 | -5.9 | 0 | 0 | 0 |
-5.9 | 14.8 | -5.9 | 0 | 0 | 0 |
-5.9 | -5.9 | 14.8 | 0 | 0 | 0 |
0 | 0 | 0 | 28.1 | 0 | 0 |
0 | 0 | 0 | 0 | 28.1 | 0 |
0 | 0 | 0 | 0 | 0 | 28.1 |
Shear Modulus GV31 GPa |
Bulk Modulus KV112 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR112 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AsRh2 (mp-2302) | 0.0000 | 0.000 | 2 |
ErH2 (mp-24192) | 0.0000 | 0.000 | 2 |
PrO2 (mp-1302) | 0.0000 | 0.084 | 2 |
NbH2 (mp-24154) | 0.0000 | 0.000 | 2 |
K2O (mp-971) | 0.0000 | 0.000 | 2 |
TiSnPt (mp-30847) | 0.0000 | 0.000 | 3 |
MnSnIr (mp-11480) | 0.0000 | 0.509 | 3 |
ScNiSb (mp-3432) | 0.0000 | 0.000 | 3 |
GdSnAu (mp-20514) | 0.0000 | 0.000 | 3 |
LuSnAu (mp-5177) | 0.0000 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Al Pd |
Final Energy/Atom-4.8416 eV |
Corrected Energy-14.5249 eV
-14.5249 eV = -14.5249 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)