Basic Information
Formula
CeAl4Ni
MP-ID
mp-30750
Elements
3
Sites
12
Density
4.8296
g/cm³
Volume
210.93
ų
Cell a
4.1032
Å
Cell b
6.6051
Å
Cell c
8.0486
Å
α Angle
90.00
°
β Angle
104.77
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 11.37 | 7.7827 | 21.8 | (0,0,1) |
| 17.61 | 5.0359 | 58.0 | (0,1,1) |
| 22.41 | 3.9677 | 40.7 | (1,0,0) |
| 22.85 | 3.8914 | 8.0 | (0,0,2) |
| 26.20 | 3.4012 | 6.4 | (1,1,0) |
| 26.59 | 3.3528 | 13.9 | (0,1,2) |
| 27.00 | 3.3026 | 41.1 | (0,2,0) |
| 27.72 | 3.2184 | 9.7 | (1,0,1) |
| 27.72 | 3.2184 | 9.7 | (1,0,-2) |
| 29.38 | 3.0402 | 1.7 | (0,2,1) |
| 30.91 | 2.8932 | 85.8 | (1,1,1) |
| 34.58 | 2.5942 | 3.0 | (0,0,3) |
| 35.36 | 2.5383 | 100.0 | (1,2,0) |
| 35.66 | 2.5180 | 22.2 | (0,2,2) |
| 36.22 | 2.4801 | 46.8 | (1,0,2) |
| 37.24 | 2.4147 | 52.7 | (0,1,3) |
| 38.78 | 2.3218 | 41.5 | (1,1,2) |
| 39.08 | 2.3049 | 30.2 | (1,2,1) |
| 42.68 | 2.1186 | 14.8 | (0,3,1) |
| 44.14 | 2.0516 | 39.8 | (2,0,-1) |
| 44.41 | 2.0401 | 23.8 | (0,2,3) |
| 45.73 | 1.9839 | 1.3 | (2,0,0) |
| 45.75 | 1.9832 | 1.9 | (1,2,2) |
| 46.68 | 1.9457 | 3.6 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.53505
eV/atom
Energy/atom
-4.98495
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1856
eV/atom
Volume/atom
17.58
ų
c/a Ratio
1.9615
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.4370
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006810
μB/ų
Elastic Properties
KVRH
89.025
GPa
GVRH
64.291
GPa
Young's Modulus E
155.452
GPa
Poisson Ratio ν
0.209
Pugh Ratio K/G
1.385
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.258
Lame λ
46.164
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.791
Family
Al-based Alloy
Matrix Element
Al · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30750
Reference Citation
The crystal structure and related material properties of CeAl4Ni were obtained from the Materials Project database (MP-ID: mp-30750, 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_CeAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10323918
_cell_length_b 6.60511109
_cell_length_c 8.04856591
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.76795366
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl4Ni
_chemical_formula_sum 'Ce2 Al8 Ni2'
_cell_volume 210.92920621
_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 0.11472052 0.75000100 0.22944105 1.0
Ce Ce1 1 0.88527948 0.24999900 0.77055895 1.0
Al Al2 1 0.50000000 -0.00000000 -0.00000000 1.0
Al Al3 1 0.50000000 0.50000000 -0.00000000 1.0
Al Al4 1 0.07857210 0.25000000 0.15714421 1.0
Al Al5 1 0.92142790 0.75000000 0.84285579 1.0
Al Al6 1 0.69087715 0.05431383 0.38175529 1.0
Al Al7 1 0.30912285 0.94568617 0.61824471 1.0
Al Al8 1 0.30912285 0.55431383 0.61824471 1.0
Al Al9 1 0.69087715 0.44568617 0.38175529 1.0
Ni Ni10 1 0.77366923 0.75000000 0.54733946 1.0
Ni Ni11 1 0.22633077 0.25000000 0.45266054 1.0
