LiIr3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-30738 · Space group: Imm2 (#44)
Basic Information
Formula
LiIr3
MP-ID
mp-30738
Elements
2
Sites
4
Density
17.7267
g/cm³
Volume
54.67
ų
Cell a
2.6835
Å
Cell b
4.6661
Å
Cell c
5.1288
Å
α Angle
117.04
°
β Angle
105.20
°
γ Angle
89.99
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 20.34 | 4.3659 | 63.2 | (0,0,1) |
| 21.59 | 4.1161 | 62.6 | (0,1,0) |
| 21.60 | 4.1146 | 62.5 | (0,1,-1) |
| 34.97 | 2.5656 | 12.8 | (1,0,-1) |
| 34.99 | 2.5646 | 13.1 | (1,0,0) |
| 36.37 | 2.4701 | 13.4 | (0,1,1) |
| 36.39 | 2.4691 | 13.4 | (0,1,-2) |
| 38.59 | 2.3331 | 27.4 | (0,2,-1) |
| 38.71 | 2.3264 | 48.9 | (1,1,-1) |
| 38.71 | 2.3261 | 48.9 | (1,-1,0) |
| 41.36 | 2.1830 | 100.0 | (0,0,2) |
| 44.00 | 2.0581 | 76.7 | (0,2,0) |
| 44.01 | 2.0573 | 76.6 | (0,2,-2) |
| 44.10 | 2.0536 | 61.1 | (1,-1,-1) |
| 44.10 | 2.0534 | 61.2 | (1,1,-2) |
| 44.12 | 2.0528 | 61.2 | (1,1,0) |
| 44.13 | 2.0522 | 61.1 | (1,-1,1) |
| 45.99 | 1.9736 | 15.2 | (1,0,-2) |
| 46.02 | 1.9722 | 14.9 | (1,0,1) |
| 53.05 | 1.7261 | 6.4 | (1,-2,0) |
| 53.06 | 1.7261 | 6.4 | (1,2,-2) |
| 53.06 | 1.7260 | 6.3 | (1,2,-1) |
| 53.07 | 1.7256 | 6.3 | (1,-2,1) |
| 56.23 | 1.6358 | 8.0 | (0,1,2) |
Energy Properties
Formation Energy/atom
-0.22014
eV/atom
Energy/atom
-40.08633
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.0863
eV/atom
Volume/atom
13.67
ų
c/a Ratio
1.9112
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
242.519
GPa
GVRH
112.944
GPa
Young's Modulus E
293.301
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.147
Vickers Hardness Est.
9.991
GPa
Ductility
Brittle
Anisotropy
0.375
Lame λ
167.223
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Ir · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3750
Homogeneous Poisson ν
0.2980
Debye Temperature
350.9
K
Sound Velocity
2,818.9
m/s
Homogeneity
0.2980
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30738
Reference Citation
The crystal structure and related material properties of LiIr3 were obtained from the Materials Project database (MP-ID: mp-30738, 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_LiIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68349041
_cell_length_b 4.66611439
_cell_length_c 5.12879330
_cell_angle_alpha 117.03557232
_cell_angle_beta 105.20465338
_cell_angle_gamma 89.99296637
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIr3
_chemical_formula_sum 'Li1 Ir3'
_cell_volume 54.66763795
_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 0.99871371 0.01664780 0.00016399 1.0
Ir Ir1 1 0.24104345 0.93354462 0.48053986 1.0
Ir Ir2 1 0.75967895 0.45289270 0.51935039 1.0
Ir Ir3 1 0.50056588 0.50091488 -0.00005624 1.0
