Yb4Y4SbPd24
High-Entropy Materials HEAMP-ID: mp-3292791 · Space group: R3m (#160)
Basic Information
Formula
Yb4Y4SbPd24
MP-ID
mp-3292791
Elements
4
Sites
33
Density
10.8131
g/cm³
Volume
571.83
ų
Cell a
8.3002
Å
Cell b
8.3002
Å
Cell c
8.3002
Å
α Angle
90.01
°
β Angle
90.01
°
γ Angle
90.01
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 10.66 | 8.3002 | 4.8 | (1,0,0) |
| 18.51 | 4.7923 | 1.3 | (1,1,-1) |
| 23.97 | 3.7121 | 1.7 | (2,0,-1) |
| 23.97 | 3.7118 | 1.6 | (2,1,0) |
| 30.46 | 2.9347 | 2.9 | (2,0,-2) |
| 30.46 | 2.9344 | 2.9 | (2,2,0) |
| 32.36 | 2.7667 | 4.3 | (3,0,0) |
| 34.16 | 2.6248 | 1.2 | (3,0,-1) |
| 34.16 | 2.6247 | 1.2 | (3,1,0) |
| 37.54 | 2.3961 | 100.0 | (2,2,-2) |
| 37.54 | 2.3958 | 33.3 | (2,2,2) |
| 39.13 | 2.3022 | 4.0 | (3,0,-2) |
| 39.13 | 2.3020 | 4.1 | (3,2,0) |
| 40.67 | 2.2184 | 1.1 | (3,-1,-2) |
| 40.67 | 2.2184 | 1.1 | (3,1,-2) |
| 40.67 | 2.2183 | 1.1 | (3,2,-1) |
| 40.67 | 2.2182 | 1.1 | (3,2,1) |
| 43.62 | 2.0751 | 73.5 | (4,0,0) |
| 45.03 | 2.0132 | 2.3 | (3,-2,-2) |
| 45.03 | 2.0131 | 5.5 | (4,0,-1) |
| 45.04 | 2.0129 | 2.3 | (3,2,2) |
| 46.41 | 1.9565 | 1.1 | (3,0,-3) |
| 46.42 | 1.9563 | 1.3 | (4,1,1) |
| 51.65 | 1.7697 | 1.9 | (3,2,-3) |
Energy Properties
Formation Energy/atom
-0.91728
eV/atom
Energy/atom
-25.28483
eV/atom
Energy above Hull
0.0030
eV/atom
Uncorrected Energy
-25.2848
eV/atom
Volume/atom
17.33
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
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.8491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0596
J/mol·K
Ω Parameter
0.4482
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.775%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4448
smaller = more stable mixing
VEC
9.485
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.903
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6125
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292791
Reference Citation
The crystal structure and related material properties of Yb4Y4SbPd24 were obtained from the Materials Project database (MP-ID: mp-3292791, 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_Yb4Y4SbPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30020030
_cell_length_b 8.30020030
_cell_length_c 8.30020030
_cell_angle_alpha 90.00523544
_cell_angle_beta 90.00523544
_cell_angle_gamma 90.00523544
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Y4SbPd24
_chemical_formula_sum 'Yb4 Y4 Sb1 Pd24'
_cell_volume 571.82838992
_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
Yb Yb0 1 0.74738372 0.25238633 0.25238633 1.0
Yb Yb1 1 0.25238633 0.25238633 0.74738372 1.0
Yb Yb2 1 0.25238633 0.74738372 0.25238633 1.0
Yb Yb3 1 0.25257575 0.25257575 0.25257575 1.0
Y Y4 1 0.74714876 0.74714876 0.25273180 1.0
Y Y5 1 0.74714876 0.25273180 0.74714876 1.0
Y Y6 1 0.25273180 0.74714876 0.74714876 1.0
Y Y7 1 0.74706433 0.74706433 0.74706433 1.0
Sb Sb8 1 0.00136103 0.00136103 0.00136103 1.0
Pd Pd9 1 0.00104747 0.00104747 0.30985220 1.0
Pd Pd10 1 0.73419548 0.00056221 0.49919338 1.0
Pd Pd11 1 0.73419548 0.49919338 0.00056221 1.0
Pd Pd12 1 0.49919338 0.00056221 0.73419548 1.0
Pd Pd13 1 0.00056221 0.73419548 0.49919338 1.0
Pd Pd14 1 0.49941543 0.00018440 0.26622959 1.0
Pd Pd15 1 0.00018440 0.26622959 0.49941543 1.0
Pd Pd16 1 0.49919338 0.73419548 0.00056221 1.0
Pd Pd17 1 0.25470201 0.49929127 0.49929127 1.0
Pd Pd18 1 0.49892338 0.49892338 0.74449229 1.0
Pd Pd19 1 0.49929127 0.49929127 0.25470201 1.0
Pd Pd20 1 0.49929127 0.25470201 0.49929127 1.0
Pd Pd21 1 0.49892338 0.74449229 0.49892338 1.0
Pd Pd22 1 0.74449229 0.49892338 0.49892338 1.0
Pd Pd23 1 0.30985220 0.00104747 0.00104747 1.0
Pd Pd24 1 0.00101395 0.00101395 0.69065358 1.0
Pd Pd25 1 0.00018440 0.49941543 0.26622959 1.0
Pd Pd26 1 0.00104747 0.30985220 0.00104747 1.0
Pd Pd27 1 0.00101395 0.69065358 0.00101395 1.0
Pd Pd28 1 0.69065358 0.00101395 0.00101395 1.0
Pd Pd29 1 0.26622959 0.49941543 0.00018440 1.0
Pd Pd30 1 0.26622959 0.00018440 0.49941543 1.0
Pd Pd31 1 0.00056221 0.49919338 0.73419548 1.0
Pd Pd32 1 0.49941543 0.26622959 0.00018440 1.0
