Basic Information
Formula
Ce3AlC
MP-ID
mp-10036
Elements
3
Sites
5
Density
6.1487
g/cm³
Volume
124.05
ų
Cell a
4.9873
Å
Cell b
4.9873
Å
Cell c
4.9873
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
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.78 | 4.9873 | 8.0 | (0,1,0) |
| 17.78 | 4.9873 | 8.0 | (1,0,0) |
| 17.78 | 4.9873 | 8.0 | (0,0,1) |
| 25.25 | 3.5266 | 4.5 | (1,1,0) |
| 25.25 | 3.5266 | 4.5 | (0,1,1) |
| 25.25 | 3.5266 | 4.5 | (1,0,1) |
| 31.06 | 2.8794 | 100.0 | (1,1,1) |
| 36.02 | 2.4937 | 18.5 | (0,2,0) |
| 36.02 | 2.4937 | 18.5 | (2,0,0) |
| 36.02 | 2.4936 | 18.5 | (0,0,2) |
| 40.44 | 2.2304 | 1.9 | (1,2,0) |
| 40.44 | 2.2304 | 1.9 | (2,1,0) |
| 40.44 | 2.2304 | 1.9 | (0,2,1) |
| 40.44 | 2.2304 | 1.9 | (2,0,1) |
| 40.44 | 2.2304 | 3.9 | (1,0,2) |
| 44.50 | 2.0361 | 2.1 | (1,2,1) |
| 44.50 | 2.0361 | 2.1 | (2,1,1) |
| 44.50 | 2.0361 | 2.1 | (1,1,2) |
| 51.85 | 1.7633 | 12.9 | (2,2,0) |
| 51.85 | 1.7633 | 12.9 | (0,2,2) |
| 51.85 | 1.7633 | 12.9 | (2,0,2) |
| 55.26 | 1.6624 | 1.5 | (2,2,1) |
| 55.26 | 1.6624 | 1.5 | (1,2,2) |
| 55.26 | 1.6624 | 1.5 | (2,1,2) |
Energy Properties
Formation Energy/atom
-0.34775
eV/atom
Energy/atom
-22.18800
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.1880
eV/atom
Volume/atom
24.81
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
2.5470
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.020530
μB/ų
Elastic Properties
KVRH
64.659
GPa
GVRH
43.092
GPa
Young's Modulus E
105.778
GPa
Poisson Ratio ν
0.227
Pugh Ratio K/G
1.500
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.225
Lame λ
35.931
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.200
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.574
Family
Interstitial Alloy
Matrix Element
Ce · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10036
Reference Citation
The crystal structure and related material properties of Ce3AlC were obtained from the Materials Project database (MP-ID: mp-10036, 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_Ce3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98731642
_cell_length_b 4.98731967
_cell_length_c 4.98728285
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3AlC
_chemical_formula_sum 'Ce3 Al1 C1'
_cell_volume 124.05038840
_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 0.50000000 0.50000000 1.0
Ce Ce1 1 0.50000000 -0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 -0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
