Dy4YBi2Ir
高熵材料 HEAMP-ID: mp-3293541 · Space group: Pnma (#62)
Basic Information
Formula
Dy4YBi2Ir
MP-ID
mp-3293541
Elements
4
Sites
32
Density
10.0020
g/cm³
Volume
895.91
ų
Cell a
8.0515
Å
Cell b
8.9016
Å
Cell c
12.5003
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
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 |
|---|---|---|---|
| 13.08 | 6.7689 | 1.2 | (1,0,1) |
| 14.17 | 6.2502 | 8.8 | (0,0,2) |
| 16.45 | 5.3881 | 1.5 | (1,1,1) |
| 17.34 | 5.1152 | 1.1 | (0,1,2) |
| 19.95 | 4.4508 | 1.3 | (0,2,0) |
| 20.57 | 4.3175 | 9.9 | (1,1,2) |
| 22.08 | 4.0257 | 14.2 | (2,0,0) |
| 23.21 | 3.8319 | 6.9 | (2,0,1) |
| 23.93 | 3.7189 | 9.9 | (1,2,1) |
| 24.05 | 3.7006 | 25.3 | (1,0,3) |
| 24.55 | 3.6255 | 9.3 | (0,2,2) |
| 25.30 | 3.5197 | 1.1 | (2,1,1) |
| 26.97 | 3.3058 | 8.9 | (1,2,2) |
| 28.21 | 3.1635 | 3.1 | (2,1,2) |
| 28.56 | 3.1251 | 4.6 | (0,0,4) |
| 29.93 | 2.9856 | 1.1 | (2,2,0) |
| 30.31 | 2.9486 | 2.8 | (0,1,4) |
| 30.69 | 2.9133 | 62.1 | (1,0,4) |
| 30.79 | 2.9039 | 100.0 | (2,2,1) |
| 30.89 | 2.8952 | 21.0 | (2,0,3) |
| 31.44 | 2.8455 | 80.8 | (1,2,3) |
| 32.15 | 2.7842 | 15.8 | (1,3,0) |
| 32.33 | 2.7688 | 7.5 | (1,1,4) |
| 32.52 | 2.7532 | 1.6 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.91366
eV/atom
Energy/atom
-40.61425
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.6143
eV/atom
Volume/atom
28.00
ų
c/a Ratio
1.5526
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.9953
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.003340
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
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
3.4481
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.156%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4196
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.514
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293541
Reference Citation
The crystal structure and related material properties of Dy4YBi2Ir were obtained from the Materials Project database (MP-ID: mp-3293541, 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_Dy4YBi2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05147874
_cell_length_b 8.90157364
_cell_length_c 12.50029443
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4YBi2Ir
_chemical_formula_sum 'Dy16 Y4 Bi8 Ir4'
_cell_volume 895.90648931
_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
Dy Dy0 1 0.37709029 0.75000000 0.69299621 1.0
Dy Dy1 1 0.62290971 0.25000000 0.30700379 1.0
Dy Dy2 1 0.87709029 0.25000000 0.80700379 1.0
Dy Dy3 1 0.12290971 0.75000000 0.19299621 1.0
Dy Dy4 1 0.94154585 0.75000000 0.50115121 1.0
Dy Dy5 1 0.05845415 0.25000000 0.49884879 1.0
Dy Dy6 1 0.44154585 0.25000000 0.99884879 1.0
Dy Dy7 1 0.55845415 0.75000000 0.00115121 1.0
Dy Dy8 1 0.67421913 0.04283144 0.56576301 1.0
Dy Dy9 1 0.32578087 0.95716856 0.43423699 1.0
Dy Dy10 1 0.17421913 0.95716856 0.93423699 1.0
Dy Dy11 1 0.32578087 0.54283144 0.43423699 1.0
Dy Dy12 1 0.82578087 0.04283144 0.06576301 1.0
Dy Dy13 1 0.67421913 0.45716856 0.56576301 1.0
Dy Dy14 1 0.82578087 0.45716856 0.06576301 1.0
Dy Dy15 1 0.17421913 0.54283144 0.93423699 1.0
Y Y16 1 0.83859084 0.75000000 0.79292153 1.0
Y Y17 1 0.16140916 0.25000000 0.20707847 1.0
Y Y18 1 0.33859084 0.25000000 0.70707847 1.0
Y Y19 1 0.66140916 0.75000000 0.29292153 1.0
Bi Bi20 1 0.56614102 0.48989210 0.82799485 1.0
Bi Bi21 1 0.43385898 0.51010790 0.17200515 1.0
Bi Bi22 1 0.06614102 0.51010790 0.67200515 1.0
Bi Bi23 1 0.43385898 0.98989210 0.17200515 1.0
Bi Bi24 1 0.93385898 0.48989210 0.32799485 1.0
Bi Bi25 1 0.56614102 0.01010790 0.82799485 1.0
Bi Bi26 1 0.93385898 0.01010790 0.32799485 1.0
Bi Bi27 1 0.06614102 0.98989210 0.67200515 1.0
Ir Ir28 1 0.57222919 0.75000000 0.51041120 1.0
Ir Ir29 1 0.42777081 0.25000000 0.48958880 1.0
Ir Ir30 1 0.07222919 0.25000000 0.98958880 1.0
Ir Ir31 1 0.92777081 0.75000000 0.01041120 1.0
