Ce2O3
Traditional Materials TRAMP-ID: mp-1182200 · Space group: P-62m (#189)
Basic Information
Formula
Ce2O3
MP-ID
mp-1182200
Elements
2
Sites
5
Density
5.1537
g/cm³
Volume
105.76
ų
Cell a
6.1874
Å
Cell b
6.1874
Å
Cell c
3.1898
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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 |
|---|---|---|---|
| 16.54 | 5.3584 | 100.0 | (1,0,-1,0) |
| 27.97 | 3.1898 | 19.2 | (0,0,0,1) |
| 28.86 | 3.0937 | 47.5 | (2,-1,-1,0) |
| 28.86 | 3.0937 | 23.8 | (1,-2,1,0) |
| 32.67 | 2.7409 | 22.6 | (1,0,-1,1) |
| 33.45 | 2.6792 | 5.6 | (2,0,-2,0) |
| 40.62 | 2.2208 | 72.1 | (2,-1,-1,1) |
| 44.14 | 2.0516 | 22.5 | (2,0,-2,1) |
| 44.75 | 2.0253 | 15.0 | (3,-1,-2,0) |
| 51.14 | 1.7861 | 5.0 | (3,0,-3,0) |
| 51.14 | 1.7861 | 10.0 | (3,-3,0,0) |
| 53.60 | 1.7098 | 5.8 | (3,-1,-2,1) |
| 53.60 | 1.7098 | 5.8 | (3,-2,-1,1) |
| 57.81 | 1.5949 | 5.0 | (0,0,0,2) |
| 59.30 | 1.5585 | 23.1 | (3,0,-3,1) |
| 59.79 | 1.5468 | 8.9 | (4,-2,-2,0) |
| 59.79 | 1.5468 | 4.5 | (2,-4,2,0) |
| 60.57 | 1.5286 | 5.9 | (1,0,-1,2) |
| 62.49 | 1.4862 | 3.6 | (4,-1,-3,0) |
| 62.49 | 1.4862 | 1.8 | (3,-4,1,0) |
| 65.89 | 1.4176 | 14.0 | (2,-1,-1,2) |
| 67.27 | 1.3918 | 10.9 | (4,-2,-2,1) |
| 68.46 | 1.3705 | 1.2 | (2,-2,0,2) |
| 69.82 | 1.3471 | 5.4 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
-3.56672
eV/atom
Energy/atom
-8.91027
eV/atom
Energy above Hull
0.2015
eV/atom
Uncorrected Energy
-8.4981
eV/atom
Volume/atom
21.15
ų
c/a Ratio
0.5155
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7765
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.016800
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.532
Family
Binary Alloy
Matrix Element
O · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1182200
Reference Citation
The crystal structure and related material properties of Ce2O3 were obtained from the Materials Project database (MP-ID: mp-1182200, 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_Ce2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18737300
_cell_length_b 6.18737258
_cell_length_c 3.18982400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2O3
_chemical_formula_sum 'Ce2 O3'
_cell_volume 105.75719718
_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 0.66666700 0.33333300 0.50223600 1.0
Ce Ce1 1 0.33333300 0.66666700 0.49776400 1.0
O O2 1 0.00000000 0.51148000 0.00000000 1.0
O O3 1 0.51148000 0.00000000 0.00000000 1.0
O O4 1 0.48852000 0.48852000 0.00000000 1.0
