Li3Rh
Traditional Materials TRAMP-ID: mp-1185255 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Li3Rh
MP-ID
mp-1185255
Elements
2
Sites
8
Density
3.8150
g/cm³
Volume
107.71
ų
Cell a
5.2945
Å
Cell b
5.2945
Å
Cell c
4.4369
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.36 | 4.5851 | 21.9 | (1,-1,0,0) |
| 19.36 | 4.5851 | 43.7 | (1,0,-1,0) |
| 27.98 | 3.1885 | 50.0 | (1,-1,0,1) |
| 27.98 | 3.1885 | 100.0 | (1,0,-1,1) |
| 33.86 | 2.6472 | 61.1 | (2,-1,-1,0) |
| 39.30 | 2.2926 | 4.8 | (2,-2,0,0) |
| 39.30 | 2.2926 | 9.7 | (2,0,-2,0) |
| 40.67 | 2.2185 | 17.6 | (0,0,0,2) |
| 44.48 | 2.0368 | 20.3 | (2,-2,0,1) |
| 44.48 | 2.0368 | 40.6 | (2,0,-2,1) |
| 45.42 | 1.9970 | 13.7 | (1,0,-1,2) |
| 52.83 | 1.7330 | 5.2 | (3,-1,-2,0) |
| 52.83 | 1.7330 | 2.6 | (2,1,-3,0) |
| 53.92 | 1.7003 | 31.6 | (2,-1,-1,2) |
| 57.05 | 1.6143 | 27.2 | (3,-1,-2,1) |
| 57.05 | 1.6143 | 13.6 | (2,1,-3,1) |
| 57.84 | 1.5943 | 9.2 | (2,0,-2,2) |
| 60.58 | 1.5284 | 3.7 | (3,-3,0,0) |
| 60.58 | 1.5284 | 7.3 | (3,0,-3,0) |
| 66.42 | 1.4076 | 12.2 | (1,0,-1,3) |
| 68.73 | 1.3657 | 2.3 | (3,-2,-1,2) |
| 68.73 | 1.3657 | 4.6 | (3,-1,-2,2) |
| 71.24 | 1.3236 | 6.4 | (4,-2,-2,0) |
| 71.24 | 1.3236 | 3.2 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.02334
eV/atom
Energy/atom
-7.84743
eV/atom
Energy above Hull
0.0697
eV/atom
Uncorrected Energy
-7.8474
eV/atom
Volume/atom
13.46
ų
c/a Ratio
0.8380
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 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
0.675
Family
Binary Alloy
Matrix Element
Li · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185255
Reference Citation
The crystal structure and related material properties of Li3Rh were obtained from the Materials Project database (MP-ID: mp-1185255, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Li3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29445180
_cell_length_b 5.29445180
_cell_length_c 4.43693367
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000971
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Rh
_chemical_formula_sum 'Li6 Rh2'
_cell_volume 107.70987523
_cell_formula_units_Z 2
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 0.17548707 0.35097313 0.25000000 1.0
Li Li1 1 0.64902687 0.82451293 0.25000000 1.0
Li Li2 1 0.17548707 0.82451293 0.25000000 1.0
Li Li3 1 0.82451293 0.64902687 0.75000000 1.0
Li Li4 1 0.35097313 0.17548707 0.75000000 1.0
Li Li5 1 0.82451293 0.17548707 0.75000000 1.0
Rh Rh6 1 0.33333300 0.66666700 0.75000000 1.0
Rh Rh7 1 0.66666700 0.33333300 0.25000000 1.0
