Dy3P6Ir8Ru
High-Entropy Materials HEAMP-ID: mp-3296860 · Space group: Pmmn (#59)
Basic Information
Formula
Dy3P6Ir8Ru
MP-ID
mp-3296860
Elements
4
Sites
36
Density
13.7509
g/cm³
Volume
558.42
ų
Cell a
3.9697
Å
Cell b
11.1217
Å
Cell c
12.6483
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
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 |
|---|---|---|---|
| 6.99 | 12.6483 | 1.3 | (0,0,1) |
| 14.00 | 6.3241 | 2.0 | (0,0,2) |
| 21.07 | 4.2161 | 5.1 | (0,0,3) |
| 25.03 | 3.5576 | 1.5 | (0,3,1) |
| 27.90 | 3.1982 | 15.0 | (0,3,2) |
| 28.22 | 3.1621 | 11.9 | (0,0,4) |
| 28.51 | 3.1304 | 6.3 | (1,2,1) |
| 30.94 | 2.8902 | 4.1 | (1,0,3) |
| 31.08 | 2.8772 | 2.9 | (1,2,2) |
| 32.98 | 2.7156 | 1.0 | (0,4,1) |
| 35.26 | 2.5453 | 3.1 | (0,4,2) |
| 35.49 | 2.5297 | 1.6 | (0,0,5) |
| 36.06 | 2.4905 | 100.0 | (1,3,2) |
| 36.32 | 2.4733 | 38.4 | (1,0,4) |
| 37.24 | 2.4143 | 5.5 | (1,1,4) |
| 37.38 | 2.4058 | 1.3 | (0,3,4) |
| 38.80 | 2.3211 | 1.4 | (0,4,3) |
| 39.12 | 2.3026 | 5.5 | (0,2,5) |
| 39.54 | 2.2794 | 3.8 | (1,3,3) |
| 39.89 | 2.2599 | 1.5 | (1,2,4) |
| 40.24 | 2.2413 | 3.2 | (1,4,1) |
| 41.21 | 2.1907 | 3.0 | (0,5,1) |
| 43.30 | 2.0896 | 1.3 | (0,3,5) |
| 44.01 | 2.0575 | 2.7 | (1,3,4) |
Energy Properties
Formation Energy/atom
-1.01936
eV/atom
Energy/atom
-34.03365
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.0337
eV/atom
Volume/atom
15.51
ų
c/a Ratio
3.1862
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0050
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
Ir · 0.444
Element Family
5d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1858
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8589
J/mol·K
Ω Parameter
1.3322
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.279%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3638
smaller = more stable mixing
VEC
7.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
12.936
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8554
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296860
Reference Citation
The crystal structure and related material properties of Dy3P6Ir8Ru were obtained from the Materials Project database (MP-ID: mp-3296860, 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_Dy3P6Ir8Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96973310
_cell_length_b 11.12173369
_cell_length_c 12.64824755
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3P6Ir8Ru
_chemical_formula_sum 'Dy6 P12 Ir16 Ru2'
_cell_volume 558.42410482
_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
Dy Dy0 1 0.00000000 0.50000000 0.52313391 1.0
Dy Dy1 1 0.50000000 0.00000000 0.47686609 1.0
Dy Dy2 1 0.50000000 0.82002123 0.20725553 1.0
Dy Dy3 1 0.50000000 0.17997877 0.20725553 1.0
Dy Dy4 1 0.00000000 0.67997877 0.79274447 1.0
Dy Dy5 1 0.00000000 0.32002123 0.79274447 1.0
P P6 1 0.50000000 0.50000000 0.87934554 1.0
P P7 1 0.00000000 0.00000000 0.12065446 1.0
P P8 1 0.50000000 0.50000000 0.35344279 1.0
P P9 1 0.00000000 0.00000000 0.64655721 1.0
P P10 1 0.50000000 0.31620372 0.61860442 1.0
P P11 1 0.50000000 0.68379628 0.61860442 1.0
P P12 1 0.00000000 0.18379628 0.38139558 1.0
P P13 1 0.00000000 0.81620372 0.38139558 1.0
P P14 1 0.50000000 0.84186350 0.88762445 1.0
P P15 1 0.50000000 0.15813650 0.88762445 1.0
P P16 1 0.00000000 0.65813650 0.11237555 1.0
P P17 1 0.00000000 0.34186350 0.11237555 1.0
Ir Ir18 1 0.50000000 0.50000000 0.70182690 1.0
Ir Ir19 1 0.00000000 0.00000000 0.29817310 1.0
Ir Ir20 1 0.00000000 0.50000000 0.99791873 1.0
Ir Ir21 1 0.50000000 0.00000000 0.00208127 1.0
Ir Ir22 1 0.50000000 0.33230083 0.98500159 1.0
Ir Ir23 1 0.50000000 0.66769917 0.98500159 1.0
Ir Ir24 1 0.00000000 0.16769917 0.01499841 1.0
Ir Ir25 1 0.00000000 0.83230083 0.01499841 1.0
Ir Ir26 1 0.50000000 0.30019921 0.43190655 1.0
Ir Ir27 1 0.50000000 0.69980079 0.43190655 1.0
Ir Ir28 1 0.00000000 0.19980079 0.56809345 1.0
Ir Ir29 1 0.00000000 0.80019921 0.56809345 1.0
Ir Ir30 1 0.50000000 0.87171394 0.71101446 1.0
Ir Ir31 1 0.50000000 0.12828606 0.71101446 1.0
Ir Ir32 1 0.00000000 0.62828606 0.28898554 1.0
Ir Ir33 1 0.00000000 0.37171394 0.28898554 1.0
Ru Ru34 1 0.50000000 0.50000000 0.17051187 1.0
Ru Ru35 1 0.00000000 0.00000000 0.82948813 1.0
