Dy16Sc4Ir7Ru5
高熵材料 HEAMP-ID: mp-3293260 · Space group: C2 (#5)
Basic Information
Formula
Dy16Sc4Ir7Ru5
MP-ID
mp-3293260
Elements
4
Sites
32
Density
10.7877
g/cm³
Volume
712.80
ų
Cell a
10.6326
Å
Cell b
10.6326
Å
Cell c
6.3050
Å
α Angle
89.99
°
β Angle
89.99
°
γ Angle
90.03
°
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 |
|---|---|---|---|
| 8.32 | 10.6326 | 5.8 | (1,0,0) |
| 11.77 | 7.5201 | 11.1 | (1,-1,0) |
| 11.77 | 7.5167 | 21.7 | (1,1,0) |
| 16.34 | 5.4237 | 1.4 | (1,0,1) |
| 16.35 | 5.4228 | 1.4 | (1,0,-1) |
| 16.68 | 5.3163 | 17.8 | (2,0,0) |
| 18.36 | 4.8315 | 1.0 | (1,-1,1) |
| 18.66 | 4.7542 | 1.0 | (2,1,0) |
| 23.43 | 3.7970 | 27.3 | (2,-1,1) |
| 23.43 | 3.7967 | 27.4 | (2,-1,-1) |
| 23.43 | 3.7965 | 30.9 | (2,1,1) |
| 23.44 | 3.7955 | 30.6 | (2,1,-1) |
| 23.66 | 3.7600 | 4.2 | (2,-2,0) |
| 23.67 | 3.7584 | 9.1 | (2,2,0) |
| 26.51 | 3.3628 | 4.5 | (3,-1,0) |
| 26.51 | 3.3619 | 6.6 | (3,1,0) |
| 28.31 | 3.1525 | 39.8 | (0,0,2) |
| 29.55 | 3.0226 | 46.3 | (1,0,2) |
| 29.56 | 3.0223 | 60.8 | (1,0,-2) |
| 30.12 | 2.9673 | 84.1 | (3,-1,1) |
| 30.12 | 2.9670 | 70.4 | (3,-1,-1) |
| 30.12 | 2.9668 | 88.3 | (3,1,1) |
| 30.13 | 2.9662 | 66.7 | (3,1,-1) |
| 30.75 | 2.9075 | 1.9 | (1,1,2) |
Energy Properties
Formation Energy/atom
-0.75057
eV/atom
Energy/atom
-33.59248
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.5925
eV/atom
Volume/atom
22.27
ų
c/a Ratio
0.5930
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2290
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2180
J/mol·K
Ω Parameter
2.1250
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.675%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4630
smaller = more stable mixing
VEC
8.594
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.969
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8865
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293260
Reference Citation
The crystal structure and related material properties of Dy16Sc4Ir7Ru5 were obtained from the Materials Project database (MP-ID: mp-3293260, 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_Dy16Sc4Ir7Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63262824
_cell_length_b 10.63262824
_cell_length_c 6.30500550
_cell_angle_alpha 89.98921596
_cell_angle_beta 89.98921596
_cell_angle_gamma 90.02542559
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy16Sc4Ir7Ru5
_chemical_formula_sum 'Dy16 Sc4 Ir7 Ru5'
_cell_volume 712.79832473
_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 0.28995129 0.08504599 0.37787390 1.0
Dy Dy1 1 0.28945365 0.91516050 0.87798388 1.0
Dy Dy2 1 0.71119449 0.08522343 0.87782853 1.0
Dy Dy3 1 0.71067033 0.91547617 0.37672146 1.0
Dy Dy4 1 0.58501103 0.78996514 0.87760140 1.0
Dy Dy5 1 0.58573249 0.21023439 0.37816394 1.0
Dy Dy6 1 0.41515747 0.79043608 0.37796209 1.0
Dy Dy7 1 0.41499657 0.20989345 0.87767876 1.0
Dy Dy8 1 0.21003486 0.41498897 0.62239860 1.0
Dy Dy9 1 0.20956392 0.58484253 0.12203791 1.0
Dy Dy10 1 0.78976561 0.41426751 0.12183606 1.0
Dy Dy11 1 0.79010655 0.58500343 0.62232124 1.0
Dy Dy12 1 0.91495401 0.71004871 0.12212610 1.0
Dy Dy13 1 0.91477657 0.28880551 0.62217147 1.0
Dy Dy14 1 0.08483950 0.71054635 0.62201612 1.0
Dy Dy15 1 0.08452383 0.28932967 0.12327854 1.0
Sc Sc16 1 0.99949302 0.00111971 0.49842051 1.0
Sc Sc17 1 0.99888029 0.00050698 0.00157949 1.0
Sc Sc18 1 0.49983452 0.50001214 0.00003936 1.0
Sc Sc19 1 0.49998786 0.50016548 0.49996064 1.0
Ir Ir20 1 0.85277804 0.85217163 0.74924365 1.0
Ir Ir21 1 0.14782837 0.14722196 0.75075635 1.0
Ir Ir22 1 0.14763099 0.85236901 0.25000000 1.0
Ir Ir23 1 0.64629756 0.35370244 0.75000000 1.0
Ir Ir24 1 0.64690679 0.64685532 0.24975740 1.0
Ir Ir25 1 0.35314468 0.35309321 0.25024260 1.0
Ir Ir26 1 0.35303839 0.64696161 0.75000000 1.0
Ru Ru27 1 0.85381696 0.14618304 0.25000000 1.0
Ru Ru28 1 0.50023452 0.00024382 0.12631502 1.0
Ru Ru29 1 0.49986345 0.00022382 0.62671450 1.0
Ru Ru30 1 0.99977618 0.50013655 0.87328550 1.0
Ru Ru31 1 0.99975618 0.49976548 0.37368498 1.0
