LiIrRh
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631269 · Space group: F-43m (#216)
Basic Information
Formula
LiIrRh
MP-ID
mp-631269
Elements
3
Sites
3
Density
11.8958
g/cm³
Volume
42.17
ų
Cell a
3.9068
Å
Cell b
3.9068
Å
Cell c
3.9068
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.97 | 3.1899 | 15.5 | (1,1,1) |
| 32.41 | 2.7625 | 100.0 | (1,1,0) |
| 46.49 | 1.9534 | 78.9 | (2,1,1) |
| 55.13 | 1.6659 | 7.9 | (2,2,1) |
| 57.81 | 1.5950 | 25.7 | (2,2,2) |
| 67.85 | 1.3813 | 12.7 | (2,2,0) |
| 74.92 | 1.2675 | 3.3 | (3,2,2) |
| 77.22 | 1.2354 | 33.0 | (3,2,1) |
| 86.24 | 1.1278 | 27.2 | (3,3,2) |
Energy Properties
Formation Energy/atom
0.58399
eV/atom
Energy/atom
-25.71010
eV/atom
Energy above Hull
0.7929
eV/atom
Uncorrected Energy
-5.4388
eV/atom
Volume/atom
14.06
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0059
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000140
μB/ų
Elastic Properties
KVRH
141.531
GPa
GVRH
30.087
GPa
Young's Modulus E
84.288
GPa
Poisson Ratio ν
0.401
Pugh Ratio K/G
4.704
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.005
Lame λ
121.473
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2631
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.727%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5949
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-62.824
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Li-rich Multi-Component
Matrix Element
Li · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0050
Homogeneous Poisson ν
0.4010
Debye Temperature
222.1
K
Sound Velocity
1,800.5
m/s
Homogeneity
0.4010
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631269
Reference Citation
The crystal structure and related material properties of LiIrRh were obtained from the Materials Project database (MP-ID: mp-631269, 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_LiIrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90681871
_cell_length_b 3.90681871
_cell_length_c 3.90681871
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIrRh
_chemical_formula_sum 'Li1 Ir1 Rh1'
_cell_volume 42.16525952
_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 0.75000000 0.75000000 0.75000000 1.0
Ir Ir1 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1.0
