Basic Information
Formula
Li2GaIr
MP-ID
mp-31441
Elements
3
Sites
4
Density
8.7412
g/cm³
Volume
52.40
ų
Cell a
4.2002
Å
Cell b
4.2002
Å
Cell c
4.2002
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
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.98 | 3.4295 | 100.0 | (1,0,0) |
| 30.09 | 2.9700 | 17.8 | (1,1,0) |
| 43.07 | 2.1001 | 12.7 | (0,1,-1) |
| 43.07 | 2.1001 | 63.5 | (1,0,-1) |
| 50.99 | 1.7910 | 4.0 | (1,-1,1) |
| 50.99 | 1.7910 | 32.4 | (2,0,1) |
| 50.99 | 1.7910 | 12.1 | (2,2,1) |
| 53.43 | 1.7147 | 2.5 | (0,2,0) |
| 53.43 | 1.7147 | 2.5 | (2,0,0) |
| 62.55 | 1.4850 | 12.6 | (2,2,0) |
| 68.90 | 1.3627 | 6.6 | (1,-2,0) |
| 68.90 | 1.3627 | 9.9 | (2,0,-1) |
| 68.90 | 1.3627 | 3.3 | (3,1,1) |
| 70.96 | 1.3282 | 1.1 | (1,2,-1) |
| 70.96 | 1.3282 | 4.5 | (2,1,-1) |
| 70.96 | 1.3282 | 1.1 | (3,2,1) |
| 78.96 | 1.2125 | 6.4 | (1,-2,1) |
| 78.96 | 1.2125 | 6.4 | (1,0,3) |
| 78.96 | 1.2125 | 12.9 | (2,-1,-1) |
| 84.81 | 1.1432 | 7.7 | (2,2,-1) |
| 84.81 | 1.1432 | 5.8 | (3,3,1) |
Energy Properties
Formation Energy/atom
-0.47674
eV/atom
Energy/atom
-17.62063
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6206
eV/atom
Volume/atom
13.10
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
95.635
GPa
GVRH
41.728
GPa
Young's Modulus E
109.289
GPa
Poisson Ratio ν
0.310
Pugh Ratio K/G
2.292
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.277
Lame λ
67.816
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
0.509
Family
Li-rich Multi-Component
Matrix Element
Li · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31441
Reference Citation
The crystal structure and related material properties of Li2GaIr were obtained from the Materials Project database (MP-ID: mp-31441, 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_Li2GaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20023843
_cell_length_b 4.20023908
_cell_length_c 4.20023884
_cell_angle_alpha 60.00000980
_cell_angle_beta 60.00000463
_cell_angle_gamma 60.00000826
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GaIr
_chemical_formula_sum 'Li2 Ga1 Ir1'
_cell_volume 52.39707202
_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
Ga Ga2 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir3 1 -0.00000000 0.00000000 -0.00000000 1.0
