RhSe2
Traditional Materials TRAMP-ID: mp-983 · Space group: Pa-3 (#205)
Basic Information
Formula
RhSe2
MP-ID
mp-983
Elements
2
Sites
12
Density
7.8221
g/cm³
Volume
221.48
ų
Cell a
6.0503
Å
Cell b
6.0503
Å
Cell c
6.0503
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pa-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 25.50 | 3.4932 | 22.1 | (1,1,1) |
| 25.50 | 3.4932 | 11.1 | (1,-1,-1) |
| 25.50 | 3.4932 | 11.1 | (1,-1,1) |
| 29.53 | 3.0252 | 41.7 | (2,0,0) |
| 29.53 | 3.0252 | 83.3 | (0,2,0) |
| 33.11 | 2.7058 | 31.0 | (2,1,0) |
| 33.11 | 2.7058 | 62.0 | (2,0,1) |
| 33.11 | 2.7058 | 93.0 | (2,-1,0) |
| 36.37 | 2.4700 | 12.3 | (2,1,-1) |
| 36.37 | 2.4700 | 73.7 | (2,1,1) |
| 36.37 | 2.4700 | 24.6 | (2,-1,-1) |
| 36.37 | 2.4700 | 36.9 | (2,-1,1) |
| 42.25 | 2.1391 | 14.2 | (2,2,0) |
| 42.25 | 2.1391 | 28.5 | (2,0,-2) |
| 42.25 | 2.1391 | 28.5 | (2,0,2) |
| 42.25 | 2.1391 | 14.2 | (2,-2,0) |
| 50.00 | 1.8242 | 20.0 | (3,1,-1) |
| 50.00 | 1.8242 | 40.0 | (3,1,1) |
| 50.00 | 1.8242 | 100.0 | (3,-1,-1) |
| 50.00 | 1.8242 | 40.0 | (3,-1,1) |
| 50.00 | 1.8242 | 40.0 | (1,-1,3) |
| 52.39 | 1.7466 | 15.0 | (2,2,2) |
| 52.39 | 1.7466 | 7.5 | (2,-2,-2) |
| 52.39 | 1.7466 | 7.5 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-0.45514
eV/atom
Energy/atom
-18.04159
eV/atom
Energy above Hull
0.0611
eV/atom
Uncorrected Energy
-18.0416
eV/atom
Volume/atom
18.46
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.662
Family
Binary Alloy
Matrix Element
Se · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983
Reference Citation
The crystal structure and related material properties of RhSe2 were obtained from the Materials Project database (MP-ID: mp-983, 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_RhSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05032529
_cell_length_b 6.05032426
_cell_length_c 6.05032426
_cell_angle_alpha 89.99998049
_cell_angle_beta 90.00001951
_cell_angle_gamma 89.99996098
_symmetry_Int_Tables_number 1
_chemical_formula_structural RhSe2
_chemical_formula_sum 'Rh4 Se8'
_cell_volume 221.48077079
_cell_formula_units_Z 4
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 -0.00000000 0.50000000 0.50000000 1.0
Rh Rh1 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh2 1 0.50000000 -0.00000000 0.50000000 1.0
Rh Rh3 1 -0.00000000 -0.00000000 0.00000000 1.0
Se Se4 1 0.37727213 0.12272687 0.87727313 1.0
Se Se5 1 0.12272587 0.87727313 0.37727213 1.0
Se Se6 1 0.87727313 0.37727313 0.12272687 1.0
Se Se7 1 0.62272787 0.62272687 0.62272687 1.0
Se Se8 1 0.37727213 0.37727313 0.37727313 1.0
Se Se9 1 0.12272687 0.62272687 0.87727313 1.0
Se Se10 1 0.87727413 0.12272687 0.62272787 1.0
Se Se11 1 0.62272787 0.87727313 0.12272687 1.0
