RhI
Traditional Materials TRAMP-ID: mp-975142 · Space group: P6_3mc (#186)
Basic Information
Formula
RhI
MP-ID
mp-975142
Elements
2
Sites
4
Density
7.0657
g/cm³
Volume
108.02
ų
Cell a
4.0925
Å
Cell b
4.0925
Å
Cell c
7.4470
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 23.90 | 3.7235 | 46.6 | (0,0,0,2) |
| 25.13 | 3.5442 | 27.5 | (1,-1,0,0) |
| 25.13 | 3.5442 | 55.1 | (1,0,-1,0) |
| 27.88 | 3.2003 | 76.6 | (1,0,-1,1) |
| 34.95 | 2.5672 | 25.8 | (1,0,-1,2) |
| 44.26 | 2.0463 | 70.6 | (2,-1,-1,0) |
| 44.56 | 2.0332 | 100.0 | (1,0,-1,3) |
| 48.92 | 1.8618 | 1.3 | (0,0,0,4) |
| 50.92 | 1.7933 | 23.2 | (2,-1,-1,2) |
| 50.92 | 1.7933 | 11.6 | (1,1,-2,2) |
| 51.57 | 1.7721 | 3.7 | (2,-2,0,0) |
| 51.57 | 1.7721 | 7.5 | (2,0,-2,0) |
| 53.13 | 1.7240 | 4.1 | (2,-2,0,1) |
| 53.13 | 1.7240 | 8.3 | (2,0,-2,1) |
| 55.78 | 1.6482 | 1.3 | (1,0,-1,4) |
| 57.60 | 1.6001 | 6.0 | (2,0,-2,2) |
| 64.62 | 1.4423 | 32.5 | (2,0,-2,3) |
| 68.09 | 1.3771 | 1.9 | (2,-1,-1,4) |
| 68.31 | 1.3731 | 16.1 | (1,0,-1,5) |
| 70.27 | 1.3396 | 5.8 | (3,-1,-2,0) |
| 70.27 | 1.3396 | 2.9 | (2,1,-3,0) |
| 71.57 | 1.3184 | 6.7 | (3,-1,-2,1) |
| 71.57 | 1.3184 | 3.4 | (2,1,-3,1) |
| 75.41 | 1.2605 | 3.6 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
0.18343
eV/atom
Energy/atom
-4.26073
eV/atom
Energy above Hull
0.5613
eV/atom
Uncorrected Energy
-4.0712
eV/atom
Volume/atom
27.00
ų
c/a Ratio
1.8197
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
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
Rh · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
Rh · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975142
Reference Citation
The crystal structure and related material properties of RhI were obtained from the Materials Project database (MP-ID: mp-975142, 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_RhI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09250449
_cell_length_b 4.09250449
_cell_length_c 7.44699800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000799
_symmetry_Int_Tables_number 1
_chemical_formula_structural RhI
_chemical_formula_sum 'Rh2 I2'
_cell_volume 108.01651567
_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
Rh Rh0 1 0.66666700 0.33333300 0.86445400 1.0
Rh Rh1 1 0.33333300 0.66666700 0.36445400 1.0
I I2 1 0.66666700 0.33333300 0.51054600 1.0
I I3 1 0.33333300 0.66666700 0.01054600 1.0
