Basic Information
Formula
Li2AlRh
MP-ID
mp-30820
Elements
3
Sites
4
Density
4.4013
g/cm³
Volume
54.24
ų
Cell a
4.2490
Å
Cell b
4.2490
Å
Cell c
4.2490
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.68 | 3.4693 | 100.0 | (1,1,1) |
| 29.74 | 3.0045 | 29.7 | (1,1,0) |
| 42.55 | 2.1245 | 72.9 | (2,1,1) |
| 50.37 | 1.8118 | 45.9 | (2,2,1) |
| 52.77 | 1.7346 | 7.8 | (2,2,2) |
| 61.75 | 1.5022 | 11.9 | (2,2,0) |
| 68.00 | 1.3786 | 18.2 | (3,2,2) |
| 70.03 | 1.3436 | 9.8 | (3,2,1) |
| 77.88 | 1.2266 | 23.7 | (3,3,2) |
| 83.62 | 1.1564 | 13.8 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.53502
eV/atom
Energy/atom
-9.44546
eV/atom
Energy above Hull
0.0537
eV/atom
Uncorrected Energy
-4.2227
eV/atom
Volume/atom
13.56
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
80.792
GPa
GVRH
39.204
GPa
Young's Modulus E
101.237
GPa
Poisson Ratio ν
0.291
Pugh Ratio K/G
2.061
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.209
Lame λ
54.656
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
0.473
Family
Li-rich Multi-Component
Matrix Element
Li · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30820
Reference Citation
The crystal structure and related material properties of Li2AlRh were obtained from the Materials Project database (MP-ID: mp-30820, 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_Li2AlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24896222
_cell_length_b 4.24896222
_cell_length_c 4.24896222
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlRh
_chemical_formula_sum 'Li2 Al1 Rh1'
_cell_volume 54.24173983
_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 0.25000000 0.25000000 0.25000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1.0
