Basic Information
Formula
Dy20Ir7Ru5
MP-ID
mp-3293368
Elements
3
Sites
32
Density
11.4391
g/cm³
Volume
740.46
ų
Cell a
10.7379
Å
Cell b
10.7379
Å
Cell c
6.4220
Å
α Angle
89.98
°
β Angle
89.98
°
γ Angle
90.01
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.23 | 10.7379 | 3.6 | (1,0,0) |
| 11.65 | 7.5936 | 3.9 | (1,-1,0) |
| 16.51 | 5.3689 | 1.5 | (2,0,0) |
| 23.12 | 3.8466 | 23.2 | (2,1,1) |
| 23.12 | 3.8463 | 20.1 | (2,-1,1) |
| 23.13 | 3.8457 | 20.2 | (2,-1,-1) |
| 23.13 | 3.8447 | 23.1 | (2,1,-1) |
| 23.43 | 3.7968 | 2.5 | (2,-2,0) |
| 26.24 | 3.3958 | 3.5 | (3,-1,0) |
| 26.25 | 3.3954 | 2.9 | (3,1,0) |
| 27.78 | 3.2110 | 5.6 | (0,0,2) |
| 29.02 | 3.0767 | 31.1 | (1,0,2) |
| 29.03 | 3.0761 | 40.8 | (1,0,-2) |
| 29.76 | 3.0023 | 58.7 | (3,1,1) |
| 29.76 | 3.0023 | 56.4 | (3,-1,1) |
| 29.76 | 3.0017 | 45.8 | (3,-1,-1) |
| 29.77 | 3.0011 | 44.3 | (3,1,-1) |
| 32.49 | 2.7562 | 27.1 | (2,0,2) |
| 32.50 | 2.7553 | 27.4 | (2,0,-2) |
| 33.15 | 2.7021 | 39.4 | (3,2,1) |
| 33.15 | 2.7021 | 44.2 | (3,-2,1) |
| 33.16 | 2.7019 | 44.5 | (3,-2,-1) |
| 33.17 | 2.7010 | 41.4 | (3,2,-1) |
| 33.38 | 2.6845 | 1.0 | (4,0,0) |
Energy Properties
Formation Energy/atom
-0.72338
eV/atom
Energy/atom
-36.13819
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.1382
eV/atom
Volume/atom
23.14
ų
c/a Ratio
0.5981
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0055
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9163
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6178
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.054%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4744
smaller = more stable mixing
VEC
9.469
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8340
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293368
Reference Citation
The crystal structure and related material properties of Dy20Ir7Ru5 were obtained from the Materials Project database (MP-ID: mp-3293368, 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_Dy20Ir7Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73786741
_cell_length_b 10.73786741
_cell_length_c 6.42194656
_cell_angle_alpha 89.97807212
_cell_angle_beta 89.97807212
_cell_angle_gamma 90.01102535
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy20Ir7Ru5
_chemical_formula_sum 'Dy20 Ir7 Ru5'
_cell_volume 740.46185304
_cell_formula_units_Z 1
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 0.29419049 0.08702127 0.38418305 1.0
Dy Dy1 1 0.29321268 0.91340407 0.88443136 1.0
Dy Dy2 1 0.70755358 0.08728693 0.88333594 1.0
Dy Dy3 1 0.70714446 0.91341722 0.38287408 1.0
Dy Dy4 1 0.58691143 0.79399513 0.88376821 1.0
Dy Dy5 1 0.58801096 0.20669431 0.38447292 1.0
Dy Dy6 1 0.41321691 0.79442393 0.38394328 1.0
Dy Dy7 1 0.41333118 0.20611923 0.88417899 1.0
Dy Dy8 1 0.20600487 0.41308857 0.61623179 1.0
Dy Dy9 1 0.20557607 0.58678309 0.11605672 1.0
Dy Dy10 1 0.79330569 0.41198904 0.11552708 1.0
Dy Dy11 1 0.79388077 0.58666882 0.61582101 1.0
Dy Dy12 1 0.91297873 0.70580951 0.11581695 1.0
Dy Dy13 1 0.91271307 0.29244642 0.61666406 1.0
Dy Dy14 1 0.08659593 0.70678732 0.61556864 1.0
Dy Dy15 1 0.08658278 0.29285554 0.11712592 1.0
Dy Dy16 1 0.99976666 0.00127671 0.49880394 1.0
Dy Dy17 1 0.99872329 0.00023334 0.00119606 1.0
Dy Dy18 1 0.49946617 0.50029098 0.00006181 1.0
Dy Dy19 1 0.49970902 0.50053383 0.49993819 1.0
Ir Ir20 1 0.84779019 0.84648332 0.74897430 1.0
Ir Ir21 1 0.15351668 0.15220981 0.75102570 1.0
Ir Ir22 1 0.15278115 0.84721885 0.25000000 1.0
Ir Ir23 1 0.65126161 0.34873839 0.75000000 1.0
Ir Ir24 1 0.65238576 0.65249867 0.24956839 1.0
Ir Ir25 1 0.34750133 0.34761424 0.25043161 1.0
Ir Ir26 1 0.34725642 0.65274358 0.75000000 1.0
Ru Ru27 1 0.84829434 0.15170566 0.25000000 1.0
Ru Ru28 1 0.50088859 0.00045525 0.13270675 1.0
Ru Ru29 1 0.50019917 0.00029672 0.63290657 1.0
Ru Ru30 1 0.99970328 0.49980083 0.86709343 1.0
Ru Ru31 1 0.99954475 0.49911141 0.36729325 1.0
