YEr4IrPb3
High-Entropy Materials HEAMP-ID: mp-3292530 · Space group: P-31m (#162)
Basic Information
Formula
YEr4IrPb3
MP-ID
mp-3292530
Elements
4
Sites
18
Density
10.7772
g/cm³
Volume
484.35
ų
Cell a
9.0803
Å
Cell b
9.0803
Å
Cell c
6.7831
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 11.25 | 7.8638 | 11.4 | (1,0,-1,0) |
| 13.05 | 6.7831 | 1.3 | (0,0,0,1) |
| 22.61 | 3.9319 | 10.4 | (2,0,-2,0) |
| 23.58 | 3.7730 | 5.2 | (2,-1,-1,1) |
| 26.28 | 3.3915 | 16.3 | (0,0,0,2) |
| 30.07 | 2.9722 | 1.8 | (2,1,-3,0) |
| 30.07 | 2.9722 | 3.5 | (3,-1,-2,0) |
| 32.90 | 2.7224 | 100.0 | (3,-1,-2,1) |
| 32.97 | 2.7171 | 88.4 | (2,-1,-1,2) |
| 34.21 | 2.6213 | 37.3 | (3,0,-3,0) |
| 34.94 | 2.5681 | 2.1 | (2,0,-2,2) |
| 39.71 | 2.2701 | 2.0 | (4,-2,-2,0) |
| 40.35 | 2.2353 | 2.2 | (2,1,-3,2) |
| 40.35 | 2.2353 | 11.2 | (3,-1,-2,2) |
| 41.97 | 2.1527 | 2.9 | (2,2,-4,1) |
| 41.97 | 2.1527 | 5.7 | (4,-2,-2,1) |
| 43.59 | 2.0763 | 18.5 | (4,-1,-3,1) |
| 44.78 | 2.0239 | 1.3 | (2,-1,-1,3) |
| 46.17 | 1.9660 | 4.9 | (4,0,-4,0) |
| 48.24 | 1.8865 | 16.0 | (4,-2,-2,2) |
| 49.70 | 1.8345 | 3.1 | (4,-1,-3,2) |
| 50.60 | 1.8041 | 1.2 | (5,-2,-3,0) |
| 50.60 | 1.8041 | 1.2 | (5,-3,-2,0) |
| 50.73 | 1.7995 | 30.0 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.77172
eV/atom
Energy/atom
-42.68617
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-42.6862
eV/atom
Volume/atom
26.91
ų
c/a Ratio
0.7470
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
Er · 0.444
Element Family
Lanthanide
Solute Fraction
0.556
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
4.0644
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.330%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5288
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.741
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292530
Reference Citation
The crystal structure and related material properties of YEr4IrPb3 were obtained from the Materials Project database (MP-ID: mp-3292530, 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_YEr4IrPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08033571
_cell_length_b 9.08033562
_cell_length_c 6.78305044
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999330
_symmetry_Int_Tables_number 1
_chemical_formula_structural YEr4IrPb3
_chemical_formula_sum 'Y2 Er8 Ir2 Pb6'
_cell_volume 484.35023345
_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 0.33333300 0.66666700 0.50000000 1.0
Y Y1 1 0.66666700 0.33333300 0.50000000 1.0
Er Er2 1 0.00000000 0.76441059 0.75054434 1.0
Er Er3 1 0.23558941 0.00000000 0.24945566 1.0
Er Er4 1 0.76441059 0.00000000 0.75054434 1.0
Er Er5 1 0.00000000 0.23558941 0.24945566 1.0
Er Er6 1 0.76441059 0.76441059 0.24945566 1.0
Er Er7 1 0.23558941 0.23558941 0.75054434 1.0
Er Er8 1 0.33333300 0.66666700 0.00000000 1.0
Er Er9 1 0.66666700 0.33333300 0.00000000 1.0
Ir Ir10 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.40565459 0.40565459 0.24699534 1.0
Pb Pb13 1 1.00000000 0.40565459 0.75300466 1.0
Pb Pb14 1 0.00000000 0.59434541 0.24699534 1.0
Pb Pb15 1 0.59434541 0.00000000 0.24699534 1.0
Pb Pb16 1 0.40565459 1.00000000 0.75300466 1.0
Pb Pb17 1 0.59434541 0.59434541 0.75300466 1.0
