Basic Information
Formula
Li2InIr
MP-ID
mp-31443
Elements
3
Sites
4
Density
8.6608
g/cm³
Volume
61.53
ų
Cell a
4.4313
Å
Cell b
4.4313
Å
Cell c
4.4313
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.60 | 3.6182 | 100.0 | (1,0,0) |
| 28.49 | 3.1334 | 3.8 | (1,0,1) |
| 28.49 | 3.1334 | 1.9 | (1,1,0) |
| 40.72 | 2.2157 | 28.9 | (1,0,-1) |
| 40.72 | 2.2157 | 57.8 | (0,1,-1) |
| 48.16 | 1.8895 | 24.9 | (1,-1,1) |
| 48.16 | 1.8895 | 24.9 | (2,2,1) |
| 50.45 | 1.8091 | 1.3 | (2,0,0) |
| 58.95 | 1.5667 | 9.7 | (2,0,2) |
| 58.95 | 1.5667 | 4.9 | (2,2,0) |
| 64.85 | 1.4377 | 5.1 | (2,0,-1) |
| 64.85 | 1.4377 | 11.9 | (1,0,-2) |
| 64.85 | 1.4377 | 3.4 | (3,2,2) |
| 66.75 | 1.4013 | 1.2 | (3,1,2) |
| 74.12 | 1.2792 | 2.5 | (2,-1,-1) |
| 74.12 | 1.2792 | 12.3 | (1,-2,1) |
| 74.12 | 1.2792 | 12.3 | (1,1,-2) |
| 74.12 | 1.2792 | 2.5 | (3,3,2) |
| 79.47 | 1.2061 | 2.9 | (2,-1,2) |
| 79.47 | 1.2061 | 7.7 | (3,0,0) |
| 79.47 | 1.2061 | 3.9 | (2,2,-1) |
| 88.20 | 1.1078 | 1.6 | (2,-2,0) |
| 88.20 | 1.1078 | 1.6 | (2,0,-2) |
| 88.20 | 1.1078 | 3.2 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.34550
eV/atom
Energy/atom
-20.27334
eV/atom
Energy above Hull
0.0096
eV/atom
Uncorrected Energy
-20.2733
eV/atom
Volume/atom
15.38
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
82.523
GPa
GVRH
28.256
GPa
Young's Modulus E
76.084
GPa
Poisson Ratio ν
0.346
Pugh Ratio K/G
2.921
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.485
Lame λ
63.686
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.502
Family
Li-rich Multi-Component
Matrix Element
Li · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31443
Reference Citation
The crystal structure and related material properties of Li2InIr were obtained from the Materials Project database (MP-ID: mp-31443, 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_Li2InIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43131762
_cell_length_b 4.43131746
_cell_length_c 4.43131791
_cell_angle_alpha 60.00000416
_cell_angle_beta 60.00000538
_cell_angle_gamma 60.00001543
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InIr
_chemical_formula_sum 'Li2 In1 Ir1'
_cell_volume 61.52954958
_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
Li Li1 1 0.25000000 0.25000000 0.25000000 1.0
In In2 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir3 1 -0.00000000 -0.00000000 -0.00000000 1.0
