Y20Ir8Rh3Au
高熵材料 HEAMP-ID: mp-3295059 · Space group: P1 (#1)
Basic Information
Formula
Y20Ir8Rh3Au
MP-ID
mp-3295059
Elements
4
Sites
32
Density
8.3029
g/cm³
Volume
764.29
ų
Cell a
10.9261
Å
Cell b
10.9202
Å
Cell c
6.4058
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.62
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
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 |
|---|---|---|---|
| 8.09 | 10.9258 | 4.8 | (1,0,0) |
| 8.10 | 10.9200 | 6.4 | (0,1,0) |
| 13.82 | 6.4058 | 2.1 | (0,0,1) |
| 16.04 | 5.5262 | 1.1 | (1,0,1) |
| 16.04 | 5.5254 | 1.4 | (0,1,-1) |
| 16.04 | 5.5251 | 1.8 | (0,1,1) |
| 17.97 | 4.9374 | 1.1 | (1,1,1) |
| 17.97 | 4.9373 | 1.6 | (1,1,-1) |
| 18.02 | 4.9237 | 1.6 | (1,-1,-1) |
| 18.11 | 4.8987 | 1.2 | (2,1,0) |
| 18.11 | 4.8971 | 1.6 | (1,2,0) |
| 18.21 | 4.8727 | 1.2 | (2,-1,0) |
| 18.21 | 4.8712 | 1.5 | (1,-2,0) |
| 22.85 | 3.8913 | 62.8 | (2,1,1) |
| 22.85 | 3.8912 | 65.6 | (2,1,-1) |
| 22.86 | 3.8905 | 87.9 | (1,2,-1) |
| 22.86 | 3.8904 | 84.2 | (1,2,1) |
| 22.93 | 3.8784 | 83.6 | (2,-1,1) |
| 22.93 | 3.8780 | 85.8 | (2,-1,-1) |
| 22.94 | 3.8776 | 64.1 | (1,-2,1) |
| 22.94 | 3.8773 | 62.1 | (1,-2,-1) |
| 22.95 | 3.8747 | 25.0 | (2,2,0) |
| 23.11 | 3.8491 | 25.3 | (2,-2,0) |
| 25.73 | 3.4618 | 20.8 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.82868
eV/atom
Energy/atom
-30.45807
eV/atom
Energy above Hull
0.0003
eV/atom
Uncorrected Energy
-30.4581
eV/atom
Volume/atom
23.88
ų
c/a Ratio
0.5863
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1516
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.625
Element Family
4d-TM
Solute Fraction
0.375
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9705
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0691
J/mol·K
Ω Parameter
0.3120
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.008%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5012
smaller = more stable mixing
VEC
5.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.292
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7001
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295059
Reference Citation
The crystal structure and related material properties of Y20Ir8Rh3Au were obtained from the Materials Project database (MP-ID: mp-3295059, 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_Y20Ir8Rh3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92605164
_cell_length_b 10.92024461
_cell_length_c 6.40575857
_cell_angle_alpha 90.00382131
_cell_angle_beta 89.99501657
_cell_angle_gamma 89.61993906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y20Ir8Rh3Au
_chemical_formula_sum 'Y20 Ir8 Rh3 Au1'
_cell_volume 764.28726652
_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
Y Y0 1 0.28839654 0.08709480 0.38556192 1.0
Y Y1 1 0.29226262 0.90864374 0.88469812 1.0
Y Y2 1 0.70281306 0.08536452 0.87239759 1.0
Y Y3 1 0.70540863 0.90441299 0.38735715 1.0
Y Y4 1 0.58916033 0.78933748 0.88784862 1.0
Y Y5 1 0.57904305 0.20974694 0.38655039 1.0
Y Y6 1 0.41014464 0.78945210 0.38697633 1.0
Y Y7 1 0.40760003 0.20735122 0.88712697 1.0
Y Y8 1 0.20960812 0.41166341 0.61060289 1.0
Y Y9 1 0.20988159 0.59107081 0.11462007 1.0
Y Y10 1 0.79047575 0.41995391 0.11441107 1.0
Y Y11 1 0.79367226 0.59190587 0.61082139 1.0
Y Y12 1 0.91191812 0.71114583 0.11576007 1.0
Y Y13 1 0.91543776 0.29829992 0.62467262 1.0
Y Y14 1 0.09075373 0.70688292 0.61335985 1.0
Y Y15 1 0.09606436 0.29515726 0.11414343 1.0
Y Y16 1 0.00173835 0.99636054 0.50251406 1.0
Y Y17 1 0.00377103 0.99850315 0.99816550 1.0
Y Y18 1 0.49933688 0.49787101 0.99909810 1.0
Y Y19 1 0.50201917 0.50042159 0.50225166 1.0
Ir Ir20 1 0.84569856 0.84935636 0.75033870 1.0
Ir Ir21 1 0.15118037 0.15412430 0.74968348 1.0
Ir Ir22 1 0.15533823 0.84674597 0.25017586 1.0
Ir Ir23 1 0.65597049 0.34351301 0.74987962 1.0
Ir Ir24 1 0.65380393 0.65270341 0.24854596 1.0
Ir Ir25 1 0.34881259 0.34436269 0.25198944 1.0
Ir Ir26 1 0.34680377 0.65343570 0.75014862 1.0
Ir Ir27 1 0.00109792 0.50054907 0.36414040 1.0
Rh Rh28 1 0.49945369 0.99870099 0.13480061 1.0
Rh Rh29 1 0.49900902 0.99919351 0.63048753 1.0
Rh Rh30 1 0.00071970 0.50120309 0.87063692 1.0
Au Au31 1 0.84260570 0.15547489 0.25023206 1.0
