material

LiAl2Pd

ID:

mp-30817

DOI:

10.17188/1205178


Tags: Aluminium lithium palladium (2/1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.632 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
4.88 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 258.5
Ge (mp-32) <1 0 0> <1 0 0> 0.001 298.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 258.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 149.3
Si (mp-149) <1 0 0> <1 0 0> 0.002 149.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.005 298.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.011 223.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.012 211.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.014 149.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.014 193.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.017 211.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.017 298.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.017 258.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.018 258.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.018 258.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.021 258.5
C (mp-48) <0 0 1> <1 1 1> 0.022 193.9
Cu (mp-30) <1 1 0> <1 1 0> 0.028 316.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.039 261.2
Au (mp-81) <1 0 0> <1 0 0> 0.041 298.5
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.048 258.5
GaN (mp-804) <1 0 0> <1 0 0> 0.048 186.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.048 261.2
AlN (mp-661) <0 0 1> <1 0 0> 0.048 298.5
Mg (mp-153) <1 1 0> <1 1 0> 0.053 316.6
BN (mp-984) <0 0 1> <1 0 0> 0.054 261.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.055 186.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.056 186.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.064 263.9
Ni (mp-23) <1 1 0> <1 1 0> 0.065 52.8
Ni (mp-23) <1 1 1> <1 1 1> 0.068 64.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.071 223.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.072 298.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.085 316.6
Mg (mp-153) <1 1 1> <1 0 0> 0.095 149.3
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.097 186.6
Ag (mp-124) <1 0 0> <1 0 0> 0.099 298.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.100 64.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.103 261.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.108 158.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.109 186.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.111 211.1
GaN (mp-804) <1 1 0> <1 1 0> 0.112 316.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.119 149.3
LaF3 (mp-905) <1 0 0> <1 1 1> 0.121 323.2
Al (mp-134) <1 0 0> <1 0 0> 0.131 149.3
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.132 193.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.140 158.3
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.145 258.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.147 193.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 93 93 0 0 0
93 127 93 0 0 0
93 93 127 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
21 -8.9 -8.9 0 0 0
-8.9 21 -8.9 0 0 0
-8.9 -8.9 21 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 10.9
Shear Modulus GV
62 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
4.38
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al Pd
Final Energy/Atom
-4.2765 eV
Corrected Energy
-17.1060 eV
-17.1060 eV = -17.1060 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105505

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)