material

Li2AlPd

ID:

mp-30816

DOI:

10.17188/1205177


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

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
-0.533 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
4.29 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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> 0.001 258.4
Ge (mp-32) <1 0 0> <1 0 0> 0.001 298.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 258.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 149.2
Si (mp-149) <1 0 0> <1 0 0> 0.002 149.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 298.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.008 193.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.008 223.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.009 211.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.009 258.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.010 298.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.011 149.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.012 258.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.012 211.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.013 258.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.013 258.4
C (mp-48) <0 0 1> <1 1 1> 0.015 193.8
Cu (mp-30) <1 1 0> <1 1 0> 0.016 316.5
Au (mp-81) <1 0 0> <1 0 0> 0.025 298.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.027 261.1
AlN (mp-661) <0 0 1> <1 0 0> 0.028 298.4
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.032 258.4
BN (mp-984) <0 0 1> <1 0 0> 0.032 261.1
GaN (mp-804) <1 0 0> <1 0 0> 0.033 186.5
Mg (mp-153) <1 1 0> <1 1 0> 0.033 316.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.037 261.1
Ni (mp-23) <1 1 0> <1 1 0> 0.038 52.8
Ni (mp-23) <1 1 1> <1 1 1> 0.040 64.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.041 186.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.042 186.5
ZnO (mp-2133) <0 0 1> <1 1 0> 0.042 263.8
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.048 298.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.050 223.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.059 316.5
Ag (mp-124) <1 0 0> <1 0 0> 0.062 298.4
Mg (mp-153) <1 1 1> <1 0 0> 0.065 149.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.067 64.6
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.068 186.5
LaF3 (mp-905) <1 0 0> <1 1 1> 0.068 323.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.071 158.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.073 211.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.075 261.1
GaN (mp-804) <1 1 0> <1 1 0> 0.076 316.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.076 186.5
Al (mp-134) <1 0 0> <1 0 0> 0.083 149.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.083 149.2
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.084 193.8
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.091 258.4
Al (mp-134) <1 1 0> <1 1 0> 0.094 211.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.094 158.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
85 60 60 0 0 0
60 85 60 0 0 0
60 60 85 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
27.7 -11.4 -11.4 0 0 0
-11.4 27.7 -11.4 0 0 0
-11.4 -11.4 27.7 0 0 0
0 0 0 19.8 0 0
0 0 0 0 19.8 0
0 0 0 0 0 19.8
Shear Modulus GV
35 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
2.65
Poisson's Ratio
0.31

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
-3.7172 eV
Corrected Energy
-14.8689 eV
-14.8689 eV = -14.8689 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105504

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)