CrSe2
Traditional Materials TRAMP-ID: mp-1061769 · Space group: C2/m (#12)
Basic Information
Formula
CrSe2
MP-ID
mp-1061769
Elements
2
Sites
3
Density
2.8665
g/cm³
Volume
121.60
ų
Cell a
3.4592
Å
Cell b
3.4592
Å
Cell c
11.7763
Å
α Angle
85.98
°
β Angle
85.98
°
γ Angle
59.97
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 7.53 | 11.7376 | 100.0 | (0,0,0,1) |
| 15.10 | 5.8688 | 2.1 | (0,0,0,2) |
| 22.73 | 3.9126 | 1.2 | (0,0,0,3) |
| 30.46 | 2.9344 | 1.6 | (0,0,0,4) |
| 30.53 | 2.9283 | 2.5 | (1,0,-1,1) |
| 31.14 | 2.8720 | 3.7 | (1,0,-1,-1) |
| 31.50 | 2.8397 | 1.5 | (1,1,-2,-1) |
| 32.52 | 2.7532 | 3.5 | (1,1,-2,2) |
| 33.04 | 2.7108 | 1.9 | (1,0,-1,2) |
| 34.18 | 2.6232 | 8.7 | (1,0,-1,-2) |
| 36.34 | 2.4724 | 4.1 | (1,1,-2,3) |
| 38.61 | 2.3317 | 5.9 | (1,0,-1,-3) |
| 41.35 | 2.1833 | 1.6 | (1,1,-2,4) |
| 42.25 | 2.1390 | 1.7 | (1,0,-1,4) |
| 44.09 | 2.0539 | 1.2 | (1,0,-1,-4) |
| 45.03 | 2.0131 | 1.4 | (1,1,-2,-4) |
| 48.29 | 1.8845 | 3.2 | (1,0,-1,5) |
| 51.42 | 1.7770 | 1.4 | (1,1,-2,-5) |
| 52.96 | 1.7289 | 1.3 | (1,-1,0,0) |
| 53.08 | 1.7253 | 2.3 | (2,1,-3,0) |
| 53.11 | 1.7245 | 2.3 | (2,1,-3,1) |
| 53.58 | 1.7104 | 1.5 | (1,-1,0,1) |
| 55.03 | 1.6687 | 2.0 | (1,0,-1,6) |
| 65.93 | 1.4168 | 1.3 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-0.75317
eV/atom
Energy/atom
-6.30146
eV/atom
Energy above Hull
0.0154
eV/atom
Uncorrected Energy
-15.1587
eV/atom
Volume/atom
40.53
ų
c/a Ratio
3.4044
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.1936
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.018040
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
0.692
Family
Binary Alloy
Matrix Element
Se · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1061769
Reference Citation
The crystal structure and related material properties of CrSe2 were obtained from the Materials Project database (MP-ID: mp-1061769, 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 3.45920141
_cell_length_b 3.45920141
_cell_length_c 11.77632044
_cell_angle_alpha 85.97774094
_cell_angle_beta 85.97774094
_cell_angle_gamma 59.97270130
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSe2
_chemical_formula_sum 'Cr1 Se2'
_cell_volume 121.60280035
_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 0.68672526 0.68672526 0.87295435 1.0
Se Se2 1 0.31327474 0.31327474 0.12704565 1.0
