Dy4LuIr3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3296921 · Space group: P4/ncc (#130)
Basic Information
Formula
Dy4LuIr3
MP-ID
mp-3296921
Elements
3
Sites
32
Density
12.6702
g/cm³
Volume
734.77
ų
Cell a
10.7878
Å
Cell b
10.7878
Å
Cell c
6.3138
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 16.43 | 5.3939 | 8.8 | (2,0,0) |
| 23.20 | 3.8334 | 35.1 | (2,1,1) |
| 23.32 | 3.8140 | 7.0 | (2,2,0) |
| 28.27 | 3.1569 | 2.3 | (0,0,2) |
| 29.48 | 3.0298 | 10.2 | (1,0,2) |
| 29.77 | 3.0013 | 76.1 | (3,1,1) |
| 32.87 | 2.7246 | 21.0 | (2,0,2) |
| 33.13 | 2.7038 | 67.3 | (3,2,1) |
| 33.94 | 2.6416 | 80.2 | (2,1,2) |
| 35.30 | 2.5427 | 10.6 | (3,3,0) |
| 36.96 | 2.4319 | 2.0 | (2,2,2) |
| 37.20 | 2.4171 | 83.4 | (4,1,1) |
| 37.28 | 2.4122 | 100.0 | (4,2,0) |
| 37.93 | 2.3724 | 36.2 | (3,0,2) |
| 38.87 | 2.3170 | 62.6 | (3,1,2) |
| 40.01 | 2.2534 | 25.1 | (4,2,1) |
| 41.59 | 2.1716 | 21.9 | (3,2,2) |
| 42.74 | 2.1157 | 5.4 | (5,1,0) |
| 44.17 | 2.0506 | 27.3 | (4,0,2) |
| 44.37 | 2.0416 | 3.7 | (5,0,1) |
| 45.00 | 2.0145 | 2.0 | (4,1,2) |
| 45.82 | 1.9803 | 3.2 | (3,3,2) |
| 47.11 | 1.9290 | 42.8 | (2,1,3) |
| 47.43 | 1.9167 | 1.8 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.95196
eV/atom
Energy/atom
-41.33760
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.3376
eV/atom
Volume/atom
22.96
ų
c/a Ratio
0.5853
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
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
Dy · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.773%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4699
smaller = more stable mixing
VEC
8.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.510
Family
Dy-rich Multi-Component
Matrix Element
Dy · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296921
Reference Citation
The crystal structure and related material properties of Dy4LuIr3 were obtained from the Materials Project database (MP-ID: mp-3296921, 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_Dy4LuIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78774700
_cell_length_b 10.78774700
_cell_length_c 6.31382231
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4LuIr3
_chemical_formula_sum 'Dy16 Lu4 Ir12'
_cell_volume 734.77413461
_cell_formula_units_Z 4
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
Dy Dy0 1 0.29023881 0.08713659 0.38335939 1.0
Dy Dy1 1 0.29023881 0.91286341 0.88335939 1.0
Dy Dy2 1 0.70976119 0.08713659 0.88335939 1.0
Dy Dy3 1 0.70976119 0.91286341 0.38335939 1.0
Dy Dy4 1 0.58713659 0.79023881 0.88335939 1.0
Dy Dy5 1 0.58713659 0.20976119 0.38335939 1.0
Dy Dy6 1 0.41286341 0.79023881 0.38335939 1.0
Dy Dy7 1 0.41286341 0.20976119 0.88335939 1.0
Dy Dy8 1 0.20976119 0.41286341 0.61664061 1.0
Dy Dy9 1 0.20976119 0.58713659 0.11664061 1.0
Dy Dy10 1 0.79023881 0.41286341 0.11664061 1.0
Dy Dy11 1 0.79023881 0.58713659 0.61664061 1.0
Dy Dy12 1 0.91286341 0.70976119 0.11664061 1.0
Dy Dy13 1 0.91286341 0.29023881 0.61664061 1.0
Dy Dy14 1 0.08713659 0.70976119 0.61664061 1.0
Dy Dy15 1 0.08713659 0.29023881 0.11664061 1.0
Lu Lu16 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu17 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu18 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.84903439 0.15096561 0.25000000 1.0
Ir Ir21 1 0.84903439 0.84903439 0.75000000 1.0
Ir Ir22 1 0.15096561 0.15096561 0.75000000 1.0
Ir Ir23 1 0.15096561 0.84903439 0.25000000 1.0
Ir Ir24 1 0.65096561 0.34903439 0.75000000 1.0
Ir Ir25 1 0.65096561 0.65096561 0.25000000 1.0
Ir Ir26 1 0.34903439 0.34903439 0.25000000 1.0
Ir Ir27 1 0.34903439 0.65096561 0.75000000 1.0
Ir Ir28 1 0.50000000 0.00000000 0.12908886 1.0
Ir Ir29 1 0.50000000 0.00000000 0.62908886 1.0
Ir Ir30 1 0.00000000 0.50000000 0.87091114 1.0
Ir Ir31 1 0.00000000 0.50000000 0.37091114 1.0
