Basic Information
Formula
Y10Ag3Pd
MP-ID
mp-3296234
Elements
3
Sites
28
Density
5.6820
g/cm³
Volume
771.00
ų
Cell a
9.5832
Å
Cell b
9.5832
Å
Cell c
9.6939
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 | 8.2993 | 4.2 | (1,0,-1,0) |
| 14.05 | 6.3044 | 3.5 | (1,0,-1,1) |
| 18.30 | 4.8470 | 5.9 | (0,0,0,2) |
| 21.41 | 4.1497 | 1.6 | (2,0,-2,0) |
| 23.32 | 3.8148 | 10.2 | (2,0,-2,1) |
| 28.31 | 3.1522 | 4.7 | (2,0,-2,2) |
| 28.45 | 3.1369 | 6.4 | (3,-1,-2,0) |
| 29.67 | 3.0111 | 16.2 | (1,0,-1,3) |
| 29.94 | 2.9845 | 2.5 | (3,-1,-2,1) |
| 32.36 | 2.7664 | 11.1 | (3,0,-3,0) |
| 33.69 | 2.6602 | 47.5 | (3,0,-3,1) |
| 33.69 | 2.6602 | 23.8 | (3,-3,0,1) |
| 34.04 | 2.6335 | 100.0 | (3,-1,-2,2) |
| 35.20 | 2.5495 | 49.8 | (2,0,-2,3) |
| 37.10 | 2.4235 | 15.7 | (0,0,0,4) |
| 37.54 | 2.3958 | 16.5 | (4,-2,-2,0) |
| 38.71 | 2.3263 | 1.4 | (1,0,-1,4) |
| 40.06 | 2.2507 | 2.2 | (3,-1,-2,3) |
| 40.27 | 2.2396 | 6.6 | (4,-1,-3,1) |
| 41.77 | 2.1626 | 1.6 | (2,-1,-1,4) |
| 43.04 | 2.1015 | 1.4 | (3,0,-3,3) |
| 43.23 | 2.0927 | 1.1 | (2,0,-2,4) |
| 47.40 | 1.9178 | 1.6 | (3,-1,-2,4) |
| 47.68 | 1.9074 | 4.6 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
-0.28083
eV/atom
Energy/atom
-21.00684
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.0068
eV/atom
Volume/atom
27.54
ų
c/a Ratio
1.0116
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0142
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.714
Element Family
4d-TM
Solute Fraction
0.286
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7589
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.3098
J/mol·K
Ω Parameter
0.2712
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.124%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3568
smaller = more stable mixing
VEC
5.214
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-39.093
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6908
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296234
Reference Citation
The crystal structure and related material properties of Y10Ag3Pd were obtained from the Materials Project database (MP-ID: mp-3296234, 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_Y10Ag3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58324064
_cell_length_b 9.58324070
_cell_length_c 9.69389056
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999639
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y10Ag3Pd
_chemical_formula_sum 'Y20 Ag6 Pd2'
_cell_volume 770.99852977
_cell_formula_units_Z 2
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 0.20658794 0.79341206 0.94221462 1.0
Y Y1 1 0.20658794 0.41317688 0.94221462 1.0
Y Y2 1 0.58682312 0.79341206 0.94221462 1.0
Y Y3 1 0.79341206 0.20658794 0.05778538 1.0
Y Y4 1 0.79341206 0.58682312 0.05778538 1.0
Y Y5 1 0.41317688 0.20658794 0.05778538 1.0
Y Y6 1 0.79341206 0.20658794 0.44221462 1.0
Y Y7 1 0.79341206 0.58682312 0.44221462 1.0
Y Y8 1 0.41317688 0.20658794 0.44221462 1.0
Y Y9 1 0.20658794 0.79341206 0.55778538 1.0
Y Y10 1 0.20658794 0.41317688 0.55778538 1.0
Y Y11 1 0.58682312 0.79341206 0.55778538 1.0
Y Y12 1 0.54338197 0.45661803 0.75000000 1.0
Y Y13 1 0.54338197 0.08676394 0.75000000 1.0
Y Y14 1 0.91323606 0.45661803 0.75000000 1.0
Y Y15 1 0.45661803 0.54338197 0.25000000 1.0
Y Y16 1 0.45661803 0.91323606 0.25000000 1.0
Y Y17 1 0.08676394 0.54338197 0.25000000 1.0
Y Y18 1 0.00000000 0.00000000 0.00000000 1.0
Y Y19 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag20 1 0.88329888 0.11670112 0.75000000 1.0
Ag Ag21 1 0.88329888 0.76659876 0.75000000 1.0
Ag Ag22 1 0.23340124 0.11670112 0.75000000 1.0
Ag Ag23 1 0.11670112 0.88329888 0.25000000 1.0
Ag Ag24 1 0.11670112 0.23340124 0.25000000 1.0
Ag Ag25 1 0.76659876 0.88329888 0.25000000 1.0
Pd Pd26 1 0.33333300 0.66666700 0.75000000 1.0
Pd Pd27 1 0.66666700 0.33333300 0.25000000 1.0
