material

LiAl2Ir

ID:

mp-11512

DOI:

10.17188/1188020


Tags: Aluminum iridium lithium (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
-0.726 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
7.61 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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 146.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 206.8
C (mp-48) <0 0 1> <1 1 1> 0.000 63.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 253.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.005 292.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.009 73.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.010 103.4
Al (mp-134) <1 0 0> <1 0 0> 0.011 146.2
Al (mp-134) <1 1 0> <1 1 0> 0.012 206.8
Al (mp-134) <1 1 1> <1 1 1> 0.013 253.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.017 329.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.025 219.3
Ag (mp-124) <1 0 0> <1 0 0> 0.025 292.4
Ni (mp-23) <1 0 0> <1 1 0> 0.043 258.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.044 155.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.045 36.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.051 73.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.052 51.7
C (mp-66) <1 1 0> <1 1 0> 0.063 310.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.064 292.4
GaN (mp-804) <0 0 1> <1 1 1> 0.065 63.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.069 292.4
Ni (mp-23) <1 1 0> <1 1 0> 0.071 51.7
Ni (mp-23) <1 1 1> <1 1 1> 0.074 63.3
Au (mp-81) <1 0 0> <1 0 0> 0.082 292.4
Mg (mp-153) <1 0 0> <1 0 0> 0.115 182.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.120 36.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.121 146.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.121 292.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.123 155.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.135 109.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.136 292.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.137 51.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.143 63.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.149 155.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.151 182.8
ZnO (mp-2133) <1 0 0> <1 1 1> 0.156 316.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.167 310.1
AlN (mp-661) <0 0 1> <1 0 0> 0.167 292.4
GaN (mp-804) <1 0 0> <1 0 0> 0.168 182.8
Cu (mp-30) <1 1 0> <1 1 0> 0.179 206.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.190 219.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.192 292.4
Au (mp-81) <1 1 1> <1 0 0> 0.192 182.8
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.193 189.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.207 329.0
C (mp-48) <1 1 0> <1 0 0> 0.211 329.0
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.211 206.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.220 109.7
MgO (mp-1265) <1 1 1> <1 0 0> 0.223 255.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
163 121 121 0 0 0
121 163 121 0 0 0
121 121 163 0 0 0
0 0 0 104 0 0
0 0 0 0 104 0
0 0 0 0 0 104
Compliance Tensor Sij (10-12Pa-1)
16.9 -7.2 -7.2 0 0 0
-7.2 16.9 -7.2 0 0 0
-7.2 -7.2 16.9 0 0 0
0 0 0 9.6 0 0
0 0 0 0 9.6 0
0 0 0 0 0 9.6
Shear Modulus GV
71 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
3.86
Poisson's Ratio
0.32

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 Ir
Final Energy/Atom
-5.2937 eV
Corrected Energy
-21.1750 eV
-21.1750 eV = -21.1750 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105155

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)