CeSe2
Traditional Materials TRAMP-ID: mp-1011377 · Space group: Ibam (#72)
Basic Information
Formula
CeSe2
MP-ID
mp-1011377
Elements
2
Sites
6
Density
6.1954
g/cm³
Volume
159.76
ų
Cell a
5.9650
Å
Cell b
5.9650
Å
Cell c
5.9650
Å
α Angle
118.60
°
β Angle
108.49
°
γ Angle
101.78
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 19.35 | 4.5867 | 89.7 | (1,-1,0) |
| 30.73 | 2.9091 | 85.5 | (1,1,-2) |
| 31.88 | 2.8069 | 16.4 | (1,-2,1) |
| 34.27 | 2.6166 | 29.4 | (2,-1,-1) |
| 35.09 | 2.5571 | 100.0 | (0,2,-2) |
| 38.01 | 2.3672 | 67.8 | (2,0,-2) |
| 39.29 | 2.2933 | 55.3 | (2,-2,0) |
| 41.60 | 2.1711 | 25.1 | (2,-2,1) |
| 46.37 | 1.9583 | 1.5 | (3,-1,-1) |
| 46.59 | 1.9493 | 17.3 | (2,-2,-1) |
| 47.06 | 1.9310 | 5.4 | (1,2,-3) |
| 48.38 | 1.8814 | 22.7 | (2,2,-2) |
| 48.40 | 1.8805 | 10.5 | (1,-3,2) |
| 48.82 | 1.8656 | 10.6 | (3,0,-2) |
| 50.90 | 1.7941 | 5.4 | (2,-3,1) |
| 52.51 | 1.7428 | 10.4 | (2,-2,2) |
| 52.58 | 1.7406 | 12.7 | (2,2,-3) |
| 52.90 | 1.7308 | 8.7 | (3,-1,-2) |
| 56.25 | 1.6355 | 9.8 | (2,-3,2) |
| 60.83 | 1.5227 | 3.1 | (2,-2,-2) |
| 61.28 | 1.5126 | 1.4 | (3,-3,1) |
| 62.43 | 1.4875 | 2.9 | (1,2,-4) |
| 63.78 | 1.4594 | 10.3 | (3,-2,-2) |
| 64.01 | 1.4546 | 25.9 | (2,2,-4) |
Energy Properties
Formation Energy/atom
-1.73461
eV/atom
Energy/atom
-6.04420
eV/atom
Energy above Hull
0.2045
eV/atom
Uncorrected Energy
-5.7295
eV/atom
Volume/atom
26.63
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
0.9423
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005900
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
0.566
Family
Binary Alloy
Matrix Element
Se · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1011377
Reference Citation
The crystal structure and related material properties of CeSe2 were obtained from the Materials Project database (MP-ID: mp-1011377, 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_CeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96503606
_cell_length_b 5.96503606
_cell_length_c 5.96503606
_cell_angle_alpha 118.60124920
_cell_angle_beta 108.48845588
_cell_angle_gamma 101.78123324
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce2 Se4'
_cell_volume 159.76307475
_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
Ce Ce0 1 0.75000000 0.75000000 0.00000000 1.0
Ce Ce1 1 0.25000000 0.25000000 0.00000000 1.0
Se Se2 1 0.78912000 0.30857700 0.09769700 1.0
Se Se3 1 0.21088000 0.69142300 0.90230300 1.0
Se Se4 1 0.28912000 0.19142300 0.48054200 1.0
Se Se5 1 0.71088000 0.80857700 0.51945800 1.0
