CeY7BePd24
High-Entropy Materials HEAMP-ID: mp-3294282 · Space group: R3m (#160)
Basic Information
Formula
CeY7BePd24
MP-ID
mp-3294282
Elements
4
Sites
33
Density
9.8409
g/cm³
Volume
561.15
ų
Cell a
8.2482
Å
Cell b
8.2482
Å
Cell c
8.2482
Å
α Angle
89.94
°
β Angle
90.06
°
γ Angle
90.06
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 37.74 | 2.3835 | 33.4 | (2,-2,-2) |
| 37.80 | 2.3802 | 100.0 | (2,2,2) |
| 43.91 | 2.0621 | 21.7 | (0,0,4) |
| 43.91 | 2.0620 | 21.7 | (0,4,0) |
| 43.91 | 2.0620 | 21.7 | (4,0,0) |
| 63.80 | 1.4588 | 13.7 | (4,0,-4) |
| 63.80 | 1.4588 | 6.8 | (4,-4,0) |
| 63.87 | 1.4574 | 13.7 | (4,0,4) |
| 63.87 | 1.4573 | 6.9 | (4,4,0) |
| 76.57 | 1.2443 | 3.9 | (2,-2,-6) |
| 76.57 | 1.2443 | 7.8 | (6,-2,-2) |
| 76.64 | 1.2434 | 3.9 | (2,2,6) |
| 76.64 | 1.2434 | 3.9 | (2,2,-6) |
| 76.64 | 1.2433 | 7.8 | (6,2,-2) |
| 76.64 | 1.2433 | 7.8 | (6,-2,2) |
| 76.67 | 1.2429 | 3.9 | (2,-2,6) |
| 76.67 | 1.2429 | 7.8 | (6,2,2) |
| 80.61 | 1.1917 | 3.4 | (4,-4,-4) |
| 80.75 | 1.1901 | 6.8 | (4,4,4) |
| 80.75 | 1.1901 | 3.4 | (4,-4,4) |
Energy Properties
Formation Energy/atom
-0.90344
eV/atom
Energy/atom
-22.97691
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.9769
eV/atom
Volume/atom
17.00
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0454
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.727
Element Family
4d-TM
Solute Fraction
0.273
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7724
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.4220
J/mol·K
Ω Parameter
0.2085
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.357%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4285
smaller = more stable mixing
VEC
8.061
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-55.159
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5572
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294282
Reference Citation
The crystal structure and related material properties of CeY7BePd24 were obtained from the Materials Project database (MP-ID: mp-3294282, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CeY7BePd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24817940
_cell_length_b 8.24817958
_cell_length_c 8.24822592
_cell_angle_alpha 89.94160436
_cell_angle_beta 90.05839299
_cell_angle_gamma 90.05838066
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeY7BePd24
_chemical_formula_sum 'Ce1 Y7 Be1 Pd24'
_cell_volume 561.14626645
_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 0.74661160 0.25338840 0.25338911 1.0
Y Y1 1 0.25044180 0.25103922 0.25099108 1.0
Y Y2 1 0.74887610 0.74930800 0.74935796 1.0
Y Y3 1 0.74896078 0.74955820 0.25099108 1.0
Y Y4 1 0.74895455 0.25104545 0.74960516 1.0
Y Y5 1 0.25069200 0.25112390 0.74935796 1.0
Y Y6 1 0.25069204 0.74930796 0.25106443 1.0
Y Y7 1 0.25145787 0.74854213 0.74859045 1.0
Be Be8 1 0.00256074 0.99743926 0.99744229 1.0
Pd Pd9 1 0.25373582 0.49960394 0.00013453 1.0
Pd Pd10 1 0.74614504 0.49899404 0.00164646 1.0
Pd Pd11 1 0.99835741 0.25382944 0.49899626 1.0
Pd Pd12 1 0.50100596 0.25385496 0.00164646 1.0
Pd Pd13 1 0.99989501 0.74629373 0.49956552 1.0
Pd Pd14 1 0.50039606 0.74626418 0.00013453 1.0
Pd Pd15 1 0.50098790 0.00165633 0.25376926 1.0
Pd Pd16 1 0.25370627 0.00010499 0.49956552 1.0
Pd Pd17 1 0.50041474 0.00010087 0.74635706 1.0
Pd Pd18 1 0.74617056 0.00164259 0.49899626 1.0
Pd Pd19 1 0.99834367 0.49901210 0.25376926 1.0
Pd Pd20 1 0.99989913 0.49958526 0.74635706 1.0
Pd Pd21 1 0.25069572 0.49978949 0.49978993 1.0
Pd Pd22 1 0.74874302 0.49953048 0.49949588 1.0
Pd Pd23 1 0.50046952 0.25125698 0.49949588 1.0
Pd Pd24 1 0.50021051 0.74930428 0.49978993 1.0
Pd Pd25 1 0.50047755 0.49952245 0.25117214 1.0
Pd Pd26 1 0.50021648 0.49978352 0.74936857 1.0
Pd Pd27 1 0.26994249 0.99976035 0.99975983 1.0
Pd Pd28 1 0.73264974 0.00110205 0.00112114 1.0
Pd Pd29 1 0.99889795 0.26735026 0.00112114 1.0
Pd Pd30 1 0.00023965 0.73005751 0.99975983 1.0
Pd Pd31 1 0.99891197 0.00108803 0.26730492 1.0
Pd Pd32 1 0.00024137 0.99975863 0.73009210 1.0
