Dy5P12Ir12Ru7
高熵材料 HEAMP-ID: mp-3296248 · Space group: Pm (#6)
Basic Information
Formula
Dy5P12Ir12Ru7
MP-ID
mp-3296248
Elements
4
Sites
36
Density
12.9327
g/cm³
Volume
539.05
ų
Cell a
12.5524
Å
Cell b
12.5221
Å
Cell c
3.9531
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.83
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 8.12 | 10.8898 | 3.6 | (1,0,0) |
| 8.14 | 10.8635 | 3.3 | (0,1,0) |
| 14.09 | 6.2851 | 2.6 | (1,1,0) |
| 14.15 | 6.2610 | 1.9 | (1,-2,0) |
| 21.59 | 4.1162 | 2.6 | (2,1,0) |
| 21.61 | 4.1120 | 3.3 | (3,-1,0) |
| 21.61 | 4.1119 | 1.9 | (1,2,0) |
| 21.65 | 4.1052 | 2.0 | (3,-2,0) |
| 21.67 | 4.1007 | 2.0 | (1,-3,0) |
| 21.69 | 4.0982 | 1.3 | (2,-3,0) |
| 24.62 | 3.6160 | 1.3 | (3,-3,0) |
| 26.64 | 3.3463 | 4.4 | (1,1,1) |
| 26.65 | 3.3449 | 6.5 | (2,-1,1) |
| 26.67 | 3.3426 | 5.2 | (1,-2,1) |
| 27.89 | 3.1989 | 2.3 | (2,0,1) |
| 27.91 | 3.1962 | 2.1 | (0,2,1) |
| 27.93 | 3.1947 | 3.1 | (2,-2,1) |
| 28.40 | 3.1426 | 18.8 | (2,2,0) |
| 28.44 | 3.1381 | 20.9 | (4,-2,0) |
| 28.51 | 3.1305 | 17.6 | (2,-4,0) |
| 31.37 | 2.8512 | 4.8 | (2,1,1) |
| 31.39 | 2.8498 | 5.3 | (3,-1,1) |
| 31.39 | 2.8498 | 5.9 | (1,2,1) |
| 31.42 | 2.8475 | 3.9 | (3,-2,1) |
Energy Properties
Formation Energy/atom
-1.00366
eV/atom
Energy/atom
-30.84305
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.8431
eV/atom
Volume/atom
14.97
ų
c/a Ratio
0.3149
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1244
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000230
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3250
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0161
J/mol·K
Ω Parameter
1.3927
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.559%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3376
smaller = more stable mixing
VEC
7.611
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
13.913
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9558
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296248
Reference Citation
The crystal structure and related material properties of Dy5P12Ir12Ru7 were obtained from the Materials Project database (MP-ID: mp-3296248, 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_Dy5P12Ir12Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.55237820
_cell_length_b 12.52207913
_cell_length_c 3.95309697
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.82534841
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5P12Ir12Ru7
_chemical_formula_sum 'Dy5 P12 Ir12 Ru7'
_cell_volume 539.05389636
_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 0.66724265 0.33196885 0.00000000 1.0
Dy Dy1 1 0.33350026 0.66698807 0.00000000 1.0
Dy Dy2 1 0.81598100 0.00164593 0.50000000 1.0
Dy Dy3 1 0.18207456 0.18348516 0.50000000 1.0
Dy Dy4 1 0.99945235 0.81675340 0.50000000 1.0
P P5 1 0.63965718 0.00433856 0.00000000 1.0
P P6 1 0.36382545 0.36332528 0.00000000 1.0
P P7 1 0.99967862 0.63598844 0.00000000 1.0
P P8 1 0.68897616 0.51891909 0.50000000 1.0
P P9 1 0.82986659 0.30751338 0.50000000 1.0
P P10 1 0.31193745 0.83193765 0.50000000 1.0
P P11 1 0.51986419 0.68774095 0.50000000 1.0
P P12 1 0.18040918 0.00075867 0.00000000 1.0
P P13 1 0.81876751 0.81955453 0.00000000 1.0
P P14 1 0.99714669 0.18151691 0.00000000 1.0
P P15 1 0.48030103 0.16768662 0.50000000 1.0
P P16 1 0.16889376 0.48103355 0.50000000 1.0
Ir Ir17 1 0.62473157 0.80678273 0.00000000 1.0
Ir Ir18 1 0.18290895 0.37578747 0.00000000 1.0
Ir Ir19 1 0.37562586 0.18139279 0.00000000 1.0
Ir Ir20 1 0.19297480 0.81870380 0.00000000 1.0
Ir Ir21 1 0.80555487 0.62367821 0.00000000 1.0
Ir Ir22 1 0.86927464 0.50609659 0.50000000 1.0
Ir Ir23 1 0.49309835 0.36131833 0.50000000 1.0
Ir Ir24 1 0.63690894 0.12777255 0.50000000 1.0
Ir Ir25 1 0.13143964 0.63982620 0.50000000 1.0
Ir Ir26 1 0.36141616 0.49224762 0.50000000 1.0
Ir Ir27 1 0.50615829 0.86665014 0.50000000 1.0
Ir Ir28 1 0.99941823 0.00019232 0.00000000 1.0
Ru Ru29 1 0.71273515 0.71242189 0.50000000 1.0
Ru Ru30 1 0.00218254 0.28931059 0.50000000 1.0
Ru Ru31 1 0.45318255 0.99737755 0.00000000 1.0
Ru Ru32 1 0.54501508 0.54533860 0.00000000 1.0
Ru Ru33 1 0.00334163 0.45591638 0.00000000 1.0
Ru Ru34 1 0.81968019 0.19789650 0.00000000 1.0
Ru Ru35 1 0.28677492 0.00013869 0.50000000 1.0
