Y5(In2Pd)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-980936 · Space group: Pbam (#55)
Basic Information
Formula
Y5(In2Pd)2
MP-ID
mp-980936
Elements
3
Sites
22
Density
6.9018
g/cm³
Volume
537.32
ų
Cell a
3.6471
Å
Cell b
8.0757
Å
Cell c
18.2432
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.70 | 9.1216 | 8.2 | (0,0,2) |
| 11.98 | 7.3845 | 1.7 | (0,1,1) |
| 18.26 | 4.8578 | 2.3 | (0,1,3) |
| 22.39 | 3.9713 | 3.3 | (0,1,4) |
| 24.10 | 3.6923 | 1.5 | (0,2,2) |
| 24.41 | 3.6471 | 8.9 | (1,0,0) |
| 26.32 | 3.3865 | 3.2 | (1,0,2) |
| 28.58 | 3.1230 | 2.9 | (1,1,2) |
| 29.55 | 3.0233 | 1.2 | (0,2,4) |
| 30.65 | 2.9166 | 5.0 | (1,1,3) |
| 31.41 | 2.8484 | 17.3 | (1,0,4) |
| 31.44 | 2.8455 | 18.1 | (0,1,6) |
| 33.09 | 2.7072 | 5.9 | (0,2,5) |
| 33.10 | 2.7065 | 6.4 | (1,2,0) |
| 33.36 | 2.6862 | 97.0 | (1,1,4) |
| 33.47 | 2.6772 | 19.3 | (1,2,1) |
| 33.65 | 2.6631 | 11.4 | (0,3,1) |
| 34.57 | 2.5947 | 100.0 | (1,2,2) |
| 34.75 | 2.5818 | 50.9 | (0,3,2) |
| 36.22 | 2.4802 | 43.8 | (0,1,7) |
| 36.33 | 2.4727 | 33.2 | (1,2,3) |
| 36.50 | 2.4615 | 10.7 | (0,3,3) |
| 36.57 | 2.4571 | 36.1 | (1,1,5) |
| 37.01 | 2.4289 | 30.8 | (0,2,6) |
Energy Properties
Formation Energy/atom
-0.79985
eV/atom
Energy/atom
-22.41833
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4183
eV/atom
Volume/atom
24.42
ų
c/a Ratio
5.0021
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.5666
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.455
Element Family
4d-TM
Solute Fraction
0.545
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0362
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6150
J/mol·K
Ω Parameter
0.2781
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.256%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3780
smaller = more stable mixing
VEC
4.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.473
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9432
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.494
Family
Y-rich Multi-Component
Matrix Element
Y · 0.455
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980936
Reference Citation
The crystal structure and related material properties of Y5(In2Pd)2 were obtained from the Materials Project database (MP-ID: mp-980936, 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_Y5(In2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64711218
_cell_length_b 8.07567589
_cell_length_c 18.24320832
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5(In2Pd)2
_chemical_formula_sum 'Y10 In8 Pd4'
_cell_volume 537.31531553
_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 0.50000000 0.24099242 0.78132573 1.0
Y Y1 1 0.50000000 0.75900758 0.21867427 1.0
Y Y2 1 0.50000000 0.25900758 0.28132573 1.0
Y Y3 1 0.50000000 0.74099242 0.71867427 1.0
Y Y4 1 0.50000000 0.11759136 0.58285892 1.0
Y Y5 1 0.50000000 0.88240864 0.41714108 1.0
Y Y6 1 0.50000000 0.38240864 0.08285892 1.0
Y Y7 1 0.50000000 0.61759136 0.91714108 1.0
Y Y8 1 0.50000000 0.00000000 -0.00000000 1.0
Y Y9 1 0.50000000 0.50000000 0.50000000 1.0
In In10 1 0.00000000 0.07905996 0.15068899 1.0
In In11 1 -0.00000000 0.92094004 0.84931101 1.0
In In12 1 0.00000000 0.42094004 0.65068899 1.0
In In13 1 0.00000000 0.57905996 0.34931101 1.0
In In14 1 -0.00000000 0.20897927 0.43139079 1.0
In In15 1 0.00000000 0.79102073 0.56860921 1.0
In In16 1 -0.00000000 0.29102073 0.93139079 1.0
In In17 1 -0.00000000 0.70897927 0.06860921 1.0
Pd Pd18 1 0.00000000 0.02624262 0.69557693 1.0
Pd Pd19 1 0.00000000 0.97375738 0.30442307 1.0
Pd Pd20 1 0.00000000 0.47375738 0.19557693 1.0
Pd Pd21 1 0.00000000 0.52624262 0.80442307 1.0
