Basic Information
Formula
LiAl2Rh
MP-ID
mp-30821
Elements
3
Sites
4
Density
5.0639
g/cm³
Volume
53.72
ų
Cell a
4.2352
Å
Cell b
4.2352
Å
Cell c
4.2352
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.76 | 3.4580 | 100.0 | (1,0,0) |
| 29.83 | 2.9947 | 16.1 | (1,1,0) |
| 42.70 | 2.1176 | 67.6 | (1,0,-1) |
| 42.70 | 2.1176 | 33.8 | (2,1,1) |
| 50.54 | 1.8059 | 26.8 | (1,1,-1) |
| 50.54 | 1.8059 | 19.1 | (2,1,0) |
| 52.96 | 1.7290 | 3.2 | (2,0,0) |
| 52.96 | 1.7290 | 1.1 | (2,2,2) |
| 61.98 | 1.4974 | 16.5 | (2,2,0) |
| 68.26 | 1.3741 | 1.5 | (1,0,-2) |
| 68.26 | 1.3741 | 13.7 | (2,0,-1) |
| 68.26 | 1.3741 | 3.0 | (3,2,2) |
| 70.29 | 1.3393 | 2.2 | (2,1,-1) |
| 70.29 | 1.3393 | 3.1 | (1,2,-1) |
| 78.18 | 1.2226 | 24.8 | (2,-1,-1) |
| 78.18 | 1.2226 | 8.3 | (3,3,2) |
| 83.95 | 1.1527 | 6.1 | (3,0,0) |
| 83.95 | 1.1527 | 6.1 | (3,2,0) |
| 83.95 | 1.1527 | 1.7 | (3,3,1) |
Energy Properties
Formation Energy/atom
-0.76172
eV/atom
Energy/atom
-10.75850
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.7585
eV/atom
Volume/atom
13.43
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
119.342
GPa
GVRH
55.198
GPa
Young's Modulus E
143.474
GPa
Poisson Ratio ν
0.300
Pugh Ratio K/G
2.162
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.666
Lame λ
82.543
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Al-based Alloy
Matrix Element
Al · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30821
Reference Citation
The crystal structure and related material properties of LiAl2Rh were obtained from the Materials Project database (MP-ID: mp-30821, 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_LiAl2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23519075
_cell_length_b 4.23519068
_cell_length_c 4.23519100
_cell_angle_alpha 60.00000529
_cell_angle_beta 60.00000589
_cell_angle_gamma 60.00000784
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl2Rh
_chemical_formula_sum 'Li1 Al2 Rh1'
_cell_volume 53.71604259
_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 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.25000000 0.25000000 0.25000000 1.0
Al Al2 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1.0
