material

Al3Ir

ID:

mp-2294

DOI:

10.17188/1199100


Tags: Aluminium iridium (3/1) - HT Aluminium iridium (3/1)

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
-0.656 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
7.27 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 304.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 304.3
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.001 120.5
Ni (mp-23) <1 1 1> <0 0 1> 0.003 64.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.003 304.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.010 297.2
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.011 297.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.014 240.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.018 112.1
Si (mp-149) <1 1 1> <0 0 1> 0.023 208.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.028 208.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.029 272.2
Ge (mp-32) <1 0 0> <1 0 1> 0.033 297.2
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.036 256.2
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.039 268.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.041 301.7
C (mp-48) <1 0 1> <1 1 1> 0.042 60.2
C (mp-48) <1 0 0> <1 1 0> 0.042 58.1
C (mp-48) <1 1 0> <1 0 0> 0.043 33.5
LaF3 (mp-905) <1 0 0> <0 0 1> 0.046 160.1
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.050 232.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.054 116.1
SiC (mp-11714) <1 1 0> <0 0 1> 0.062 272.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.063 320.3
Ag (mp-124) <1 1 1> <0 0 1> 0.067 208.2
Al (mp-134) <1 1 1> <0 0 1> 0.069 112.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.074 301.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.083 208.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.083 256.2
Ag (mp-124) <1 0 0> <1 0 1> 0.091 297.2
Ni (mp-23) <1 0 0> <0 0 1> 0.091 256.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.117 128.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.118 144.1
AlN (mp-661) <1 1 0> <0 0 1> 0.119 192.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.119 174.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.124 320.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.125 240.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.131 167.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.138 268.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.143 208.2
C (mp-48) <0 0 1> <0 0 1> 0.157 16.0
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.159 301.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.159 176.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.161 208.2
Au (mp-81) <1 1 1> <0 0 1> 0.181 208.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.198 96.1
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.209 232.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.213 192.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.221 208.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.222 192.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
235 185 47 0 0 0
185 235 47 0 0 0
47 47 333 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
11.3 -8.9 -0.3 0 0 0
-8.9 11.3 -0.3 0 0 0
-0.3 -0.3 3.1 0 0 0
0 0 0 20.8 0 0
0 0 0 0 20.8 0
0 0 0 0 0 40.3
Shear Modulus GV
59 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
2.63
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Al Ir
Final Energy/Atom
-5.6834 eV
Corrected Energy
-45.4669 eV
-45.4669 eV = -45.4669 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57929
  • 608237

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)