Y8AlPd23Au
High-Entropy Materials HEAMP-ID: mp-3292388 · Space group: Pmm2 (#25)
Basic Information
Formula
Y8AlPd23Au
MP-ID
mp-3292388
Elements
4
Sites
33
Density
9.8185
g/cm³
Volume
572.12
ų
Cell a
8.2705
Å
Cell b
8.3166
Å
Cell c
8.3179
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 37.53 | 2.3965 | 100.0 | (2,2,2) |
| 43.52 | 2.0795 | 16.6 | (0,0,4) |
| 43.53 | 2.0791 | 16.7 | (0,4,0) |
| 43.78 | 2.0676 | 16.3 | (4,0,0) |
| 63.25 | 1.4703 | 10.0 | (0,4,4) |
| 63.44 | 1.4662 | 9.8 | (4,0,4) |
| 63.45 | 1.4661 | 9.9 | (4,4,0) |
| 75.92 | 1.2533 | 10.7 | (2,2,6) |
| 75.93 | 1.2532 | 10.8 | (2,6,2) |
| 76.29 | 1.2481 | 10.5 | (6,2,2) |
| 80.09 | 1.1982 | 9.3 | (4,4,4) |
Energy Properties
Formation Energy/atom
-0.92017
eV/atom
Energy/atom
-23.58430
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.5843
eV/atom
Volume/atom
17.34
ų
c/a Ratio
1.0057
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0088
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.697
Element Family
4d-TM
Solute Fraction
0.303
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8071
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7099
J/mol·K
Ω Parameter
0.2047
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.360%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4322
smaller = more stable mixing
VEC
8.121
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-58.308
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5822
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292388
Reference Citation
The crystal structure and related material properties of Y8AlPd23Au were obtained from the Materials Project database (MP-ID: mp-3292388, 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_Y8AlPd23Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27050157
_cell_length_b 8.31655314
_cell_length_c 8.31790625
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y8AlPd23Au
_chemical_formula_sum 'Y8 Al1 Pd23 Au1'
_cell_volume 572.12277546
_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
Y Y0 1 0.25164538 0.24810981 0.25605360 1.0
Y Y1 1 0.74804205 0.74790493 0.74798728 1.0
Y Y2 1 0.74804205 0.74790493 0.25201272 1.0
Y Y3 1 0.74804205 0.25209507 0.74798728 1.0
Y Y4 1 0.25164538 0.24810981 0.74394640 1.0
Y Y5 1 0.25164538 0.75189019 0.25605360 1.0
Y Y6 1 0.25164538 0.75189019 0.74394640 1.0
Y Y7 1 0.74804205 0.25209507 0.25201272 1.0
Al Al8 1 0.00022002 0.00000000 0.00000000 1.0
Pd Pd9 1 0.74010035 0.50000000 0.00000000 1.0
Pd Pd10 1 0.99945267 0.25976898 0.50000000 1.0
Pd Pd11 1 0.49960421 0.25883748 0.00000000 1.0
Pd Pd12 1 0.99945267 0.74023102 0.50000000 1.0
Pd Pd13 1 0.49960421 0.74116252 0.00000000 1.0
Pd Pd14 1 0.50057853 0.00000000 0.26003517 1.0
Pd Pd15 1 0.25993861 0.00000000 0.50000000 1.0
Pd Pd16 1 0.50057853 0.00000000 0.73996483 1.0
Pd Pd17 1 0.73975361 0.00000000 0.50000000 1.0
Pd Pd18 1 0.00056039 0.50000000 0.26053338 1.0
Pd Pd19 1 0.00056039 0.50000000 0.73946662 1.0
Pd Pd20 1 0.25270337 0.50000000 0.50000000 1.0
Pd Pd21 1 0.74720481 0.50000000 0.50000000 1.0
Pd Pd22 1 0.50051213 0.25296940 0.50000000 1.0
Pd Pd23 1 0.50051213 0.74703060 0.50000000 1.0
Pd Pd24 1 0.49952169 0.50000000 0.25447938 1.0
Pd Pd25 1 0.49952169 0.50000000 0.74552062 1.0
Pd Pd26 1 0.28996448 0.00000000 0.00000000 1.0
Pd Pd27 1 0.70991026 0.00000000 0.00000000 1.0
Pd Pd28 1 0.00052222 0.28869157 0.00000000 1.0
Pd Pd29 1 0.00052222 0.71130843 0.00000000 1.0
Pd Pd30 1 0.99901750 0.00000000 0.28959261 1.0
Pd Pd31 1 0.99901750 0.00000000 0.71040739 1.0
Au Au32 1 0.26191409 0.50000000 0.00000000 1.0
