CeSe
传统材料 TRAMP-ID: mp-1008650 · Space group: Pm-3m (#221)
Basic Information
Formula
CeSe
MP-ID
mp-1008650
Elements
2
Sites
2
Density
7.4957
g/cm³
Volume
48.53
ų
Cell a
3.6476
Å
Cell b
3.6476
Å
Cell c
3.6476
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.40 | 3.6476 | 9.0 | (1,0,0) |
| 34.78 | 2.5793 | 100.0 | (1,1,0) |
| 42.95 | 2.1060 | 2.8 | (1,1,1) |
| 50.01 | 1.8238 | 17.7 | (2,0,0) |
| 56.41 | 1.6313 | 3.8 | (2,1,0) |
| 62.36 | 1.4891 | 36.3 | (2,1,1) |
| 73.42 | 1.2896 | 11.2 | (2,2,0) |
| 78.70 | 1.2159 | 1.8 | (3,0,0) |
| 83.88 | 1.1535 | 15.9 | (3,1,0) |
| 89.01 | 1.0998 | 1.1 | (3,1,1) |
Energy Properties
Formation Energy/atom
-1.79247
eV/atom
Energy/atom
-6.50891
eV/atom
Energy above Hull
0.2564
eV/atom
Uncorrected Energy
-6.2729
eV/atom
Volume/atom
24.27
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
1.7667
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.036400
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.373
Family
Binary Alloy
Matrix Element
Ce · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008650
Reference Citation
The crystal structure and related material properties of CeSe were obtained from the Materials Project database (MP-ID: mp-1008650, 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_CeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64762200
_cell_length_b 3.64762200
_cell_length_c 3.64762200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSe
_chemical_formula_sum 'Ce1 Se1'
_cell_volume 48.53214419
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Se Se1 1 0.50000000 0.50000000 0.50000000 1.0
