Basic Information
Formula
CeAlPd
MP-ID
mp-641571
Elements
3
Sites
42
Density
7.2836
g/cm³
Volume
873.00
ų
Cell a
4.2414
Å
Cell b
7.1733
Å
Cell c
28.6937
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.34 | 7.1734 | 3.0 | (0,0,4) |
| 13.80 | 6.4160 | 1.9 | (0,1,2) |
| 15.44 | 5.7387 | 8.0 | (0,1,3) |
| 17.48 | 5.0723 | 1.1 | (0,1,4) |
| 18.55 | 4.7823 | 1.7 | (0,0,6) |
| 21.17 | 4.1958 | 21.2 | (1,0,1) |
| 22.34 | 3.9791 | 8.1 | (0,1,6) |
| 22.94 | 3.8773 | 1.8 | (1,0,3) |
| 24.82 | 3.5867 | 3.0 | (0,0,8) |
| 24.82 | 3.5866 | 2.6 | (0,2,0) |
| 25.02 | 3.5590 | 13.6 | (0,1,7) |
| 25.02 | 3.5590 | 14.2 | (0,2,1) |
| 25.17 | 3.5382 | 3.8 | (1,1,2) |
| 25.60 | 3.4796 | 1.2 | (0,2,2) |
| 26.13 | 3.4109 | 8.5 | (1,0,5) |
| 26.54 | 3.3583 | 1.2 | (0,2,3) |
| 27.41 | 3.2538 | 3.0 | (1,1,4) |
| 27.81 | 3.2080 | 6.6 | (0,1,8) |
| 27.81 | 3.2080 | 17.6 | (0,2,4) |
| 29.37 | 3.0415 | 10.5 | (0,2,5) |
| 30.32 | 2.9475 | 3.1 | (1,0,7) |
| 30.81 | 2.9019 | 19.7 | (1,1,6) |
| 31.17 | 2.8694 | 10.8 | (0,0,10) |
| 31.17 | 2.8693 | 8.7 | (0,2,6) |
Energy Properties
Formation Energy/atom
-0.80071
eV/atom
Energy/atom
-20.97844
eV/atom
Energy above Hull
0.0090
eV/atom
Uncorrected Energy
-5.7264
eV/atom
Volume/atom
20.79
ų
c/a Ratio
6.7651
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.0814
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.005820
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.1779
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.777%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4415
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-65.537
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-641571
Reference Citation
The crystal structure and related material properties of CeAlPd were obtained from the Materials Project database (MP-ID: mp-641571, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_CeAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24141300
_cell_length_b 7.17328100
_cell_length_c 28.69365500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlPd
_chemical_formula_sum 'Ce14 Al14 Pd14'
_cell_volume 873.00007145
_cell_formula_units_Z 14
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 0.48782600 0.09137900 1.0
Ce Ce1 1 0.00000000 0.85721000 0.00000000 1.0
Ce Ce2 1 0.50000000 0.00655300 0.62314400 1.0
Ce Ce3 1 0.00000000 0.99344700 0.12314400 1.0
Ce Ce4 1 0.00000000 0.48782600 0.90862100 1.0
Ce Ce5 1 0.50000000 0.14279000 0.50000000 1.0
Ce Ce6 1 0.00000000 0.99344700 0.87685600 1.0
Ce Ce7 1 0.50000000 0.64173000 0.71704800 1.0
Ce Ce8 1 0.50000000 0.51217400 0.59137900 1.0
Ce Ce9 1 0.50000000 0.51217400 0.40862100 1.0
Ce Ce10 1 0.00000000 0.35827000 0.78295200 1.0
Ce Ce11 1 0.50000000 0.64173000 0.28295200 1.0
Ce Ce12 1 0.00000000 0.35827000 0.21704800 1.0
Ce Ce13 1 0.50000000 0.00655300 0.37685600 1.0
Al Al14 1 0.50000000 0.01141100 0.78530500 1.0
Al Al15 1 0.00000000 0.98858900 0.28530500 1.0
Al Al16 1 0.50000000 0.66013800 0.16589800 1.0
Al Al17 1 0.50000000 0.51095500 0.00000000 1.0
Al Al18 1 0.00000000 0.48904500 0.50000000 1.0
Al Al19 1 0.50000000 0.66013800 0.83410200 1.0
Al Al20 1 0.00000000 0.33986200 0.66589800 1.0
Al Al21 1 0.00000000 0.83517200 0.44994500 1.0
Al Al22 1 0.00000000 0.83517200 0.55005500 1.0
Al Al23 1 0.50000000 0.01141100 0.21469500 1.0
Al Al24 1 0.50000000 0.16482800 0.05005500 1.0
Al Al25 1 0.00000000 0.98858900 0.71469500 1.0
Al Al26 1 0.00000000 0.33986200 0.33410200 1.0
Al Al27 1 0.50000000 0.16482800 0.94994500 1.0
Pd Pd28 1 0.00000000 0.79136900 0.79086400 1.0
Pd Pd29 1 0.50000000 0.27590500 0.85327800 1.0
Pd Pd30 1 0.00000000 0.72409500 0.64672200 1.0
Pd Pd31 1 0.50000000 0.20863100 0.29086400 1.0
Pd Pd32 1 0.00000000 0.22124500 0.57232300 1.0
Pd Pd33 1 0.50000000 0.77875500 0.07232300 1.0
Pd Pd34 1 0.00000000 0.22124500 0.42767700 1.0
Pd Pd35 1 0.50000000 0.77875500 0.92767700 1.0
Pd Pd36 1 0.50000000 0.20863100 0.70913600 1.0
Pd Pd37 1 0.50000000 0.27590500 0.14672200 1.0
Pd Pd38 1 0.00000000 0.79136900 0.20913600 1.0
Pd Pd39 1 0.00000000 0.72409500 0.35327800 1.0
Pd Pd40 1 0.00000000 0.27851400 0.00000000 1.0
Pd Pd41 1 0.50000000 0.72148600 0.50000000 1.0
