Yb7YSiPd24
High-Entropy Materials HEAMP-ID: mp-3296323 · Space group: R3m (#160)
Basic Information
Formula
Yb7YSiPd24
MP-ID
mp-3296323
Elements
4
Sites
33
Density
11.7673
g/cm³
Volume
547.86
ų
Cell a
8.1826
Å
Cell b
8.1826
Å
Cell c
8.1826
Å
α Angle
90.03
°
β Angle
89.97
°
γ Angle
89.97
°
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.81 | 8.1826 | 1.5 | (1,0,0) |
| 15.31 | 5.7873 | 1.2 | (1,1,0) |
| 21.72 | 4.0913 | 3.6 | (2,0,0) |
| 30.90 | 2.8937 | 2.8 | (2,2,0) |
| 30.92 | 2.8923 | 2.8 | (2,0,-2) |
| 32.84 | 2.7275 | 1.0 | (2,1,-2) |
| 38.09 | 2.3625 | 100.0 | (2,2,2) |
| 38.12 | 2.3610 | 33.4 | (2,-2,-2) |
| 44.28 | 2.0456 | 66.5 | (4,0,0) |
| 45.71 | 1.9848 | 1.2 | (4,1,0) |
| 49.83 | 1.8300 | 1.3 | (4,2,0) |
| 49.85 | 1.8293 | 1.3 | (4,0,-2) |
| 64.39 | 1.4468 | 20.6 | (4,4,0) |
| 64.43 | 1.4461 | 20.7 | (4,0,-4) |
| 77.34 | 1.2338 | 11.4 | (6,2,2) |
| 77.35 | 1.2336 | 22.8 | (6,2,-2) |
| 77.39 | 1.2332 | 11.5 | (6,-2,-2) |
| 81.48 | 1.1812 | 10.1 | (4,4,4) |
| 81.54 | 1.1805 | 3.4 | (4,-4,-4) |
Energy Properties
Formation Energy/atom
-0.99129
eV/atom
Energy/atom
-26.31990
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.3199
eV/atom
Volume/atom
16.60
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
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.030
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
1.3092
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.839%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4631
smaller = more stable mixing
VEC
10.455
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.181
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5572
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296323
Reference Citation
The crystal structure and related material properties of Yb7YSiPd24 were obtained from the Materials Project database (MP-ID: mp-3296323, 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_Yb7YSiPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18255478
_cell_length_b 8.18255478
_cell_length_c 8.18255478
_cell_angle_alpha 90.02767758
_cell_angle_beta 89.97232242
_cell_angle_gamma 89.97232242
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb7YSiPd24
_chemical_formula_sum 'Yb7 Y1 Si1 Pd24'
_cell_volume 547.85623934
_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 0.25285331 0.25272720 0.25272720 1.0
Yb Yb1 1 0.74710608 0.74732191 0.74732191 1.0
Yb Yb2 1 0.74727280 0.74714669 0.25272720 1.0
Yb Yb3 1 0.74727280 0.25272720 0.74714669 1.0
Yb Yb4 1 0.25267809 0.25289392 0.74732191 1.0
Yb Yb5 1 0.25267809 0.74732191 0.25289392 1.0
Yb Yb6 1 0.25302138 0.74697862 0.74697862 1.0
Y Y7 1 0.74629710 0.25370290 0.25370290 1.0
Si Si8 1 0.00035221 0.99964779 0.99964779 1.0
Pd Pd9 1 0.25776743 0.50013617 0.00014776 1.0
Pd Pd10 1 0.74239705 0.50083019 0.99881860 1.0
Pd Pd11 1 0.00118140 0.25760295 0.50083019 1.0
Pd Pd12 1 0.49916981 0.25760295 0.99881860 1.0
Pd Pd13 1 0.99985224 0.74223257 0.50013617 1.0
Pd Pd14 1 0.49986383 0.74223257 0.00014776 1.0
Pd Pd15 1 0.49916981 0.99881860 0.25760295 1.0
Pd Pd16 1 0.25776743 0.00014776 0.50013617 1.0
Pd Pd17 1 0.49986383 0.00014776 0.74223257 1.0
Pd Pd18 1 0.74239705 0.99881860 0.50083019 1.0
Pd Pd19 1 0.00118140 0.50083019 0.25760295 1.0
Pd Pd20 1 0.99985224 0.50013617 0.74223257 1.0
Pd Pd21 1 0.25237071 0.49994761 0.49994761 1.0
Pd Pd22 1 0.74748706 0.50160660 0.50160660 1.0
Pd Pd23 1 0.49839340 0.25251294 0.50160660 1.0
Pd Pd24 1 0.50005239 0.74762929 0.49994761 1.0
Pd Pd25 1 0.49839340 0.50160660 0.25251294 1.0
Pd Pd26 1 0.50005239 0.49994761 0.74762929 1.0
Pd Pd27 1 0.28213156 0.99992510 0.99992510 1.0
Pd Pd28 1 0.71773145 0.99837929 0.99837929 1.0
Pd Pd29 1 0.00162071 0.28226855 0.99837929 1.0
Pd Pd30 1 0.00007490 0.71786844 0.99992510 1.0
Pd Pd31 1 0.00162071 0.99837929 0.28226855 1.0
Pd Pd32 1 0.00007490 0.99992510 0.71786844 1.0
