CrSe2
传统材料 TRAMP-ID: mp-1009581 · Space group: P-3m1 (#164)
Basic Information
Formula
CrSe2
MP-ID
mp-1009581
Elements
2
Sites
3
Density
5.5993
g/cm³
Volume
62.25
ų
Cell a
3.5299
Å
Cell b
3.5262
Å
Cell c
5.7730
Å
α Angle
90.00
°
β Angle
89.96
°
γ Angle
119.97
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 15.35 | 5.7730 | 31.4 | (0,0,0,1) |
| 29.20 | 3.0581 | 1.2 | (1,0,-1,0) |
| 29.23 | 3.0549 | 2.4 | (1,-1,0,0) |
| 30.98 | 2.8865 | 18.2 | (0,0,0,2) |
| 33.14 | 2.7032 | 10.0 | (1,0,-1,1) |
| 33.16 | 2.7015 | 50.0 | (1,0,-1,-1) |
| 33.17 | 2.7006 | 100.0 | (1,-1,0,1) |
| 33.18 | 2.6997 | 19.9 | (1,-1,0,-1) |
| 43.08 | 2.0999 | 10.7 | (1,0,-1,2) |
| 43.11 | 2.0985 | 12.4 | (1,-1,0,2) |
| 43.11 | 2.0985 | 12.4 | (0,1,-1,2) |
| 43.11 | 2.0983 | 12.4 | (1,0,-1,-2) |
| 43.12 | 2.0977 | 21.3 | (1,-1,0,-2) |
| 51.80 | 1.7650 | 33.7 | (2,-1,-1,0) |
| 51.86 | 1.7631 | 16.8 | (1,-2,1,0) |
| 54.34 | 1.6882 | 1.9 | (2,-1,-1,1) |
| 54.37 | 1.6875 | 1.9 | (2,-1,-1,-1) |
| 54.41 | 1.6862 | 1.9 | (1,-2,1,1) |
| 56.48 | 1.6293 | 10.8 | (1,0,-1,3) |
| 56.51 | 1.6285 | 4.0 | (1,-1,0,3) |
| 56.52 | 1.6281 | 2.0 | (1,0,-1,-3) |
| 56.53 | 1.6279 | 21.6 | (1,-1,0,-3) |
| 61.57 | 1.5062 | 5.3 | (2,-1,-1,2) |
| 61.61 | 1.5053 | 5.3 | (2,-1,-1,-2) |
Energy Properties
Formation Energy/atom
-0.76856
eV/atom
Energy/atom
-6.31685
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.0022
eV/atom
Volume/atom
20.75
ų
c/a Ratio
1.6355
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.3132
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.037160
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
0.703
Family
Binary Alloy
Matrix Element
Se · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009581
Reference Citation
The crystal structure and related material properties of CrSe2 were obtained from the Materials Project database (MP-ID: mp-1009581, 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_CrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52990633
_cell_length_b 3.52622528
_cell_length_c 5.77302686
_cell_angle_alpha 90.00000044
_cell_angle_beta 89.96198941
_cell_angle_gamma 119.96551369
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSe2
_chemical_formula_sum 'Cr1 Se2'
_cell_volume 62.25269158
_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
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Se Se1 1 0.66653134 0.33326567 0.75285101 1.0
Se Se2 1 0.33346866 0.66673433 0.24714899 1.0
