LiRh3
传统材料 TRAMP-ID: mp-1001787 · Space group: Imm2 (#44)
Basic Information
Formula
LiRh3
MP-ID
mp-1001787
Elements
2
Sites
4
Density
9.8789
g/cm³
Volume
53.06
ų
Cell a
2.6606
Å
Cell b
4.6435
Å
Cell c
5.0601
Å
α Angle
62.69
°
β Angle
74.76
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 20.68 | 4.2947 | 26.2 | (0,0,1) |
| 21.76 | 4.0848 | 24.8 | (0,1,1) |
| 21.76 | 4.0848 | 24.8 | (0,1,0) |
| 35.32 | 2.5415 | 11.5 | (1,0,0) |
| 36.88 | 2.4371 | 5.3 | (0,1,2) |
| 36.88 | 2.4371 | 5.3 | (0,1,-1) |
| 38.79 | 2.3217 | 11.2 | (0,2,1) |
| 39.02 | 2.3085 | 40.2 | (1,1,1) |
| 42.08 | 2.1474 | 41.3 | (0,0,2) |
| 44.35 | 2.0424 | 63.2 | (0,2,2) |
| 44.56 | 2.0334 | 100.0 | (1,-1,1) |
| 46.60 | 1.9490 | 8.9 | (1,0,-1) |
| 53.45 | 1.7141 | 8.9 | (1,2,1) |
| 57.17 | 1.6112 | 4.5 | (0,1,3) |
| 58.55 | 1.5765 | 3.2 | (0,2,3) |
| 58.55 | 1.5765 | 3.2 | (0,2,-1) |
| 58.72 | 1.5723 | 23.4 | (1,-1,2) |
| 60.81 | 1.5233 | 2.4 | (0,3,2) |
| 62.19 | 1.4928 | 1.8 | (1,-2,-2) |
| 62.19 | 1.4928 | 1.8 | (1,2,0) |
| 68.97 | 1.3616 | 1.3 | (0,3,3) |
| 68.97 | 1.3616 | 1.3 | (0,3,0) |
| 70.37 | 1.3379 | 16.7 | (1,3,2) |
| 70.83 | 1.3303 | 8.6 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.14693
eV/atom
Energy/atom
-18.84578
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.8458
eV/atom
Volume/atom
13.26
ų
c/a Ratio
1.9019
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Rh · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001787
Reference Citation
The crystal structure and related material properties of LiRh3 were obtained from the Materials Project database (MP-ID: mp-1001787, 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_LiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66059766
_cell_length_b 4.64347758
_cell_length_c 5.06010149
_cell_angle_alpha 62.68819991
_cell_angle_beta 74.75781402
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiRh3
_chemical_formula_sum 'Li1 Rh3'
_cell_volume 53.05856687
_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 0.01250835 -0.00000000 1.0
Rh Rh1 1 0.24453333 0.93885876 0.51093335 1.0
Rh Rh2 1 0.75546667 0.44979211 0.48906665 1.0
Rh Rh3 1 0.50000000 0.50184077 -0.00000000 1.0
