ReSe2
传统材料 TRAMP-ID: mp-1102379 · Space group: P-6m2 (#187)
Basic Information
Formula
ReSe2
MP-ID
mp-1102379
Elements
2
Sites
12
Density
8.4453
g/cm³
Volume
270.65
ų
Cell a
3.4721
Å
Cell b
3.4721
Å
Cell c
25.9239
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 13.66 | 6.4810 | 100.0 | (0,0,0,4) |
| 29.71 | 3.0069 | 11.4 | (1,0,-1,0) |
| 30.52 | 2.9291 | 33.4 | (1,0,-1,2) |
| 31.50 | 2.8399 | 5.7 | (1,0,-1,3) |
| 32.83 | 2.7276 | 9.3 | (1,-1,0,4) |
| 32.83 | 2.7276 | 18.5 | (1,0,-1,4) |
| 34.48 | 2.6011 | 16.5 | (1,0,-1,5) |
| 36.40 | 2.4681 | 5.9 | (1,-1,0,6) |
| 36.40 | 2.4681 | 11.9 | (1,0,-1,6) |
| 38.57 | 2.3344 | 8.6 | (1,-1,0,7) |
| 38.57 | 2.3344 | 17.2 | (1,0,-1,7) |
| 40.94 | 2.2042 | 25.3 | (1,0,-1,8) |
| 41.81 | 2.1603 | 3.8 | (0,0,0,12) |
| 43.51 | 2.0801 | 18.4 | (1,0,-1,9) |
| 46.24 | 1.9634 | 4.0 | (1,-1,0,10) |
| 46.24 | 1.9634 | 8.0 | (1,0,-1,10) |
| 49.12 | 1.8549 | 9.6 | (1,0,-1,11) |
| 52.13 | 1.7545 | 3.0 | (1,-1,0,12) |
| 52.13 | 1.7545 | 5.9 | (1,0,-1,12) |
| 52.73 | 1.7360 | 20.1 | (2,-1,-1,0) |
| 52.73 | 1.7360 | 10.1 | (1,1,-2,0) |
| 54.74 | 1.6769 | 11.8 | (2,-1,-1,4) |
| 54.74 | 1.6769 | 5.9 | (1,1,-2,4) |
| 55.28 | 1.6619 | 1.2 | (1,0,-1,13) |
Energy Properties
Formation Energy/atom
-0.16251
eV/atom
Energy/atom
-27.17375
eV/atom
Energy above Hull
0.3007
eV/atom
Uncorrected Energy
-6.5777
eV/atom
Volume/atom
22.55
ų
c/a Ratio
7.4664
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
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
Se · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
Se · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102379
Reference Citation
The crystal structure and related material properties of ReSe2 were obtained from the Materials Project database (MP-ID: mp-1102379, 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_ReSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47208851
_cell_length_b 3.47208851
_cell_length_c 25.92391600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000970
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReSe2
_chemical_formula_sum 'Re4 Se8'
_cell_volume 270.65295295
_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
Re Re0 1 0.66666700 0.33333300 0.00000000 1.0
Re Re1 1 0.33333300 0.66666700 0.50000000 1.0
Re Re2 1 0.66666700 0.33333300 0.74909900 1.0
Re Re3 1 0.66666700 0.33333300 0.25090100 1.0
Se Se4 1 0.33333300 0.66666700 0.94043800 1.0
Se Se5 1 0.33333300 0.66666700 0.05956200 1.0
Se Se6 1 0.00000000 0.00000000 0.68937400 1.0
Se Se7 1 0.00000000 0.00000000 0.31062600 1.0
Se Se8 1 0.00000000 0.00000000 0.80856400 1.0
Se Se9 1 0.00000000 0.00000000 0.19143600 1.0
Se Se10 1 0.66666700 0.33333300 0.55980100 1.0
Se Se11 1 0.66666700 0.33333300 0.44019900 1.0
