Dy16Er4Ir11Rh
高熵材料 HEAMP-ID: mp-3293406 · Space group: P4 (#75)
Basic Information
Formula
Dy16Er4Ir11Rh
MP-ID
mp-3293406
Elements
4
Sites
32
Density
12.2998
g/cm³
Volume
740.69
ų
Cell a
10.7966
Å
Cell b
10.7966
Å
Cell c
6.3542
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4
Point Group
4
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 8.19 | 10.7966 | 1.3 | (1,0,0) |
| 16.42 | 5.3983 | 4.1 | (2,0,0) |
| 23.14 | 3.8444 | 39.5 | (2,1,1) |
| 23.30 | 3.8172 | 6.0 | (2,2,0) |
| 28.09 | 3.1771 | 2.5 | (0,0,2) |
| 29.30 | 3.0479 | 14.1 | (1,0,2) |
| 29.70 | 3.0075 | 83.5 | (3,1,1) |
| 32.71 | 2.7381 | 21.8 | (2,0,2) |
| 33.07 | 2.7087 | 67.7 | (3,2,1) |
| 33.77 | 2.6541 | 77.2 | (2,1,2) |
| 35.27 | 2.5448 | 12.2 | (3,3,0) |
| 36.81 | 2.4419 | 1.4 | (2,2,2) |
| 37.14 | 2.4210 | 93.1 | (4,1,1) |
| 37.24 | 2.4142 | 100.0 | (4,2,0) |
| 37.77 | 2.3818 | 37.1 | (3,0,2) |
| 38.71 | 2.3259 | 67.9 | (3,1,2) |
| 39.95 | 2.2568 | 28.4 | (4,2,1) |
| 41.44 | 2.1791 | 19.2 | (3,2,2) |
| 42.70 | 2.1174 | 4.4 | (5,1,0) |
| 44.02 | 2.0570 | 26.8 | (4,0,2) |
| 44.30 | 2.0445 | 4.4 | (4,3,1) |
| 44.86 | 2.0207 | 1.6 | (4,1,2) |
| 45.68 | 1.9862 | 4.0 | (3,3,2) |
| 46.84 | 1.9396 | 47.4 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.92638
eV/atom
Energy/atom
-39.91074
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.9107
eV/atom
Volume/atom
23.15
ų
c/a Ratio
0.5885
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0063
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
1.0819
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9947
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.830%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4760
smaller = more stable mixing
VEC
9.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7804
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293406
Reference Citation
The crystal structure and related material properties of Dy16Er4Ir11Rh were obtained from the Materials Project database (MP-ID: mp-3293406, 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_Dy16Er4Ir11Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79663466
_cell_length_b 10.79663466
_cell_length_c 6.35415612
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy16Er4Ir11Rh
_chemical_formula_sum 'Dy16 Er4 Ir11 Rh1'
_cell_volume 740.68694967
_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 0.29145393 0.08813608 0.38623132 1.0
Dy Dy1 1 0.29022018 0.91198551 0.88312779 1.0
Dy Dy2 1 0.70977982 0.08801449 0.88312779 1.0
Dy Dy3 1 0.70854607 0.91186392 0.38623132 1.0
Dy Dy4 1 0.58801449 0.79022018 0.88312779 1.0
Dy Dy5 1 0.58813608 0.20854607 0.38623132 1.0
Dy Dy6 1 0.41186392 0.79145393 0.38623132 1.0
Dy Dy7 1 0.41198551 0.20977982 0.88312779 1.0
Dy Dy8 1 0.20900400 0.41265136 0.61492124 1.0
Dy Dy9 1 0.20876189 0.58893978 0.11510219 1.0
Dy Dy10 1 0.79123811 0.41106022 0.11510219 1.0
Dy Dy11 1 0.79099600 0.58734864 0.61492124 1.0
Dy Dy12 1 0.91106022 0.70876189 0.11510219 1.0
Dy Dy13 1 0.91265136 0.29099600 0.61492124 1.0
Dy Dy14 1 0.08734864 0.70900400 0.61492124 1.0
Dy Dy15 1 0.08893978 0.29123811 0.11510219 1.0
Er Er16 1 0.00000000 0.00000000 0.50028485 1.0
Er Er17 1 0.00000000 0.00000000 0.00098463 1.0
Er Er18 1 0.50000000 0.50000000 0.00098463 1.0
Er Er19 1 0.50000000 0.50000000 0.50028485 1.0
Ir Ir20 1 0.84642360 0.15157923 0.25049317 1.0
Ir Ir21 1 0.84752887 0.84736008 0.74970663 1.0
Ir Ir22 1 0.15247113 0.15263992 0.74970663 1.0
Ir Ir23 1 0.15357640 0.84842077 0.25049317 1.0
Ir Ir24 1 0.65263992 0.34752887 0.74970663 1.0
Ir Ir25 1 0.65157923 0.65357640 0.25049317 1.0
Ir Ir26 1 0.34842077 0.34642360 0.25049317 1.0
Ir Ir27 1 0.34736008 0.65247113 0.74970663 1.0
Ir Ir28 1 0.50000000 0.00000000 0.63251336 1.0
Ir Ir29 1 0.00000000 0.50000000 0.86907912 1.0
Ir Ir30 1 0.00000000 0.50000000 0.36789802 1.0
Rh Rh31 1 0.50000000 0.00000000 0.12964521 1.0
