Basic Information
Formula
LiIn2Ir
MP-ID
mp-31208
Elements
3
Sites
4
Density
10.4451
g/cm³
Volume
68.17
ų
Cell a
4.5853
Å
Cell b
4.5853
Å
Cell c
4.5853
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.77 | 3.7439 | 67.4 | (1,0,0) |
| 27.51 | 3.2423 | 1.8 | (1,1,0) |
| 39.30 | 2.2927 | 100.0 | (2,1,1) |
| 39.30 | 2.2927 | 50.0 | (1,2,1) |
| 46.44 | 1.9552 | 29.0 | (2,1,0) |
| 46.44 | 1.9552 | 5.8 | (1,-1,1) |
| 56.79 | 1.6212 | 25.3 | (2,2,0) |
| 62.42 | 1.4877 | 2.4 | (1,1,3) |
| 62.42 | 1.4877 | 6.1 | (2,0,-1) |
| 62.42 | 1.4877 | 6.1 | (2,3,2) |
| 71.24 | 1.3237 | 12.8 | (1,0,3) |
| 71.24 | 1.3237 | 21.3 | (3,3,2) |
| 71.24 | 1.3237 | 17.0 | (3,0,1) |
| 76.30 | 1.2480 | 2.7 | (0,0,3) |
| 76.30 | 1.2480 | 6.8 | (3,2,0) |
| 76.30 | 1.2480 | 1.4 | (0,3,2) |
| 84.52 | 1.1463 | 2.7 | (2,2,4) |
| 84.52 | 1.1463 | 2.7 | (2,0,-2) |
| 84.52 | 1.1463 | 5.5 | (0,2,-2) |
| 84.52 | 1.1463 | 5.5 | (2,4,2) |
| 89.39 | 1.0961 | 4.8 | (2,1,4) |
| 89.39 | 1.0961 | 2.4 | (4,3,2) |
| 89.39 | 1.0961 | 3.4 | (2,-2,-1) |
Energy Properties
Formation Energy/atom
-0.41926
eV/atom
Energy/atom
-25.39507
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.3951
eV/atom
Volume/atom
17.04
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
103.987
GPa
GVRH
40.176
GPa
Young's Modulus E
106.777
GPa
Poisson Ratio ν
0.329
Pugh Ratio K/G
2.588
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.824
Lame λ
77.203
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
In-rich Multi-Component
Matrix Element
In · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31208
Reference Citation
The crystal structure and related material properties of LiIn2Ir were obtained from the Materials Project database (MP-ID: mp-31208, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LiIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58529046
_cell_length_b 4.58529002
_cell_length_c 4.58529103
_cell_angle_alpha 59.99999997
_cell_angle_beta 60.00000318
_cell_angle_gamma 59.99999470
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2Ir
_chemical_formula_sum 'Li1 In2 Ir1'
_cell_volume 68.16878638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
In In1 1 0.75000000 0.75000000 0.75000000 1.0
In In2 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir3 1 0.00000000 -0.00000000 -0.00000000 1.0
