La4DyIr2Ru
High-Entropy Materials HEAMP-ID: mp-3292110 · Space group: P4/ncc (#130)
Basic Information
Formula
La4DyIr2Ru
MP-ID
mp-3292110
Elements
4
Sites
32
Density
9.5701
g/cm³
Volume
835.38
ų
Cell a
11.2627
Å
Cell b
11.2627
Å
Cell c
6.5857
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 |
|---|---|---|---|
| 11.11 | 7.9639 | 11.4 | (1,1,0) |
| 15.74 | 5.6313 | 2.9 | (2,0,0) |
| 22.22 | 4.0008 | 74.6 | (2,1,1) |
| 22.33 | 3.9820 | 3.3 | (2,2,0) |
| 27.08 | 3.2928 | 1.7 | (0,0,2) |
| 28.24 | 3.1605 | 22.4 | (1,0,2) |
| 28.49 | 3.1328 | 94.9 | (3,1,1) |
| 31.47 | 2.8425 | 24.6 | (2,0,2) |
| 31.70 | 2.8223 | 92.1 | (3,2,1) |
| 31.78 | 2.8157 | 1.5 | (4,0,0) |
| 32.49 | 2.7561 | 60.0 | (2,1,2) |
| 33.76 | 2.6546 | 23.5 | (3,3,0) |
| 35.37 | 2.5376 | 2.0 | (2,2,2) |
| 35.58 | 2.5232 | 89.5 | (4,1,1) |
| 35.65 | 2.5184 | 98.9 | (4,2,0) |
| 36.29 | 2.4755 | 30.4 | (3,0,2) |
| 37.19 | 2.4178 | 100.0 | (3,1,2) |
| 38.26 | 2.3523 | 33.9 | (4,2,1) |
| 39.78 | 2.2662 | 13.8 | (3,2,2) |
| 40.86 | 2.2088 | 3.3 | (5,1,0) |
| 42.23 | 2.1400 | 44.7 | (4,0,2) |
| 42.41 | 2.1313 | 6.0 | (4,3,1) |
| 43.80 | 2.0667 | 5.4 | (3,3,2) |
| 45.05 | 2.0124 | 64.7 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.66417
eV/atom
Energy/atom
-35.80219
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.8022
eV/atom
Volume/atom
26.11
ų
c/a Ratio
0.5847
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0094
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
La · 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
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.6800
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.275%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5223
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.951
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292110
Reference Citation
The crystal structure and related material properties of La4DyIr2Ru were obtained from the Materials Project database (MP-ID: mp-3292110, 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_La4DyIr2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26266997
_cell_length_b 11.26266997
_cell_length_c 6.58566301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4DyIr2Ru
_chemical_formula_sum 'La16 Dy4 Ir8 Ru4'
_cell_volume 835.37643566
_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
La La0 1 0.29190979 0.08761933 0.39276503 1.0
La La1 1 0.29190979 0.91238067 0.89276503 1.0
La La2 1 0.70809021 0.08761933 0.89276503 1.0
La La3 1 0.70809021 0.91238067 0.39276503 1.0
La La4 1 0.58761933 0.79190979 0.89276503 1.0
La La5 1 0.58761933 0.20809021 0.39276503 1.0
La La6 1 0.41238067 0.79190979 0.39276503 1.0
La La7 1 0.41238067 0.20809021 0.89276503 1.0
La La8 1 0.20809021 0.41238067 0.60723497 1.0
La La9 1 0.20809021 0.58761933 0.10723497 1.0
La La10 1 0.79190979 0.41238067 0.10723497 1.0
La La11 1 0.79190979 0.58761933 0.60723497 1.0
La La12 1 0.91238067 0.70809021 0.10723497 1.0
La La13 1 0.91238067 0.29190979 0.60723497 1.0
La La14 1 0.08761933 0.70809021 0.60723497 1.0
La La15 1 0.08761933 0.29190979 0.10723497 1.0
Dy Dy16 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy17 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy18 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.85273398 0.14726602 0.25000000 1.0
Ir Ir21 1 0.85273398 0.85273398 0.75000000 1.0
Ir Ir22 1 0.14726602 0.14726602 0.75000000 1.0
Ir Ir23 1 0.14726602 0.85273398 0.25000000 1.0
Ir Ir24 1 0.64726602 0.35273398 0.75000000 1.0
Ir Ir25 1 0.64726602 0.64726602 0.25000000 1.0
Ir Ir26 1 0.35273398 0.35273398 0.25000000 1.0
Ir Ir27 1 0.35273398 0.64726602 0.75000000 1.0
Ru Ru28 1 0.50000000 0.00000000 0.12943803 1.0
Ru Ru29 1 0.50000000 0.00000000 0.62943803 1.0
Ru Ru30 1 0.00000000 0.50000000 0.87056197 1.0
Ru Ru31 1 0.00000000 0.50000000 0.37056197 1.0
