Y20Ru7Au5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292319 · Space group: C2 (#5)
Basic Information
Formula
Y20Ru7Au5
MP-ID
mp-3292319
Elements
3
Sites
32
Density
7.3209
g/cm³
Volume
787.17
ų
Cell a
11.0407
Å
Cell b
11.0407
Å
Cell c
6.4584
Å
α Angle
89.82
°
β Angle
89.82
°
γ Angle
89.16
°
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 |
|---|---|---|---|
| 8.01 | 11.0395 | 23.5 | (1,0,0) |
| 11.42 | 7.7496 | 2.9 | (1,-1,0) |
| 13.71 | 6.4583 | 1.4 | (0,0,1) |
| 15.88 | 5.5822 | 2.0 | (1,0,1) |
| 15.92 | 5.5668 | 1.6 | (1,0,-1) |
| 16.06 | 5.5198 | 2.8 | (2,0,0) |
| 17.73 | 5.0020 | 2.0 | (1,1,1) |
| 17.81 | 4.9800 | 2.5 | (1,1,-1) |
| 17.86 | 4.9662 | 3.6 | (2,1,0) |
| 17.88 | 4.9613 | 9.7 | (1,-1,1) |
| 21.14 | 4.2026 | 1.3 | (2,0,1) |
| 21.21 | 4.1895 | 1.6 | (2,0,-1) |
| 22.54 | 3.9450 | 35.3 | (1,2,1) |
| 22.54 | 3.9450 | 35.3 | (2,1,1) |
| 22.61 | 3.9320 | 15.0 | (2,2,0) |
| 22.63 | 3.9288 | 75.1 | (2,1,-1) |
| 22.74 | 3.9105 | 38.7 | (1,-2,-1) |
| 22.74 | 3.9105 | 38.7 | (2,-1,1) |
| 22.77 | 3.9052 | 77.1 | (2,-1,-1) |
| 22.95 | 3.8748 | 7.8 | (2,-2,0) |
| 24.19 | 3.6798 | 9.6 | (3,0,0) |
| 25.40 | 3.5064 | 4.7 | (1,3,0) |
| 25.40 | 3.5064 | 4.7 | (3,1,0) |
| 25.63 | 3.4758 | 8.9 | (3,-1,0) |
Energy Properties
Formation Energy/atom
-0.54430
eV/atom
Energy/atom
-26.70582
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.7058
eV/atom
Volume/atom
24.60
ų
c/a Ratio
0.5850
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0201
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.625
Element Family
4d-TM
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9163
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6178
J/mol·K
Ω Parameter
0.2764
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.462%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5526
smaller = more stable mixing
VEC
5.344
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.456
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8340
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.594
Family
Y-rich Multi-Component
Matrix Element
Y · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292319
Reference Citation
The crystal structure and related material properties of Y20Ru7Au5 were obtained from the Materials Project database (MP-ID: mp-3292319, 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_Y20Ru7Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04073419
_cell_length_b 11.04073496
_cell_length_c 6.45841044
_cell_angle_alpha 89.81619355
_cell_angle_beta 89.81619810
_cell_angle_gamma 89.16019563
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y20Ru7Au5
_chemical_formula_sum 'Y20 Ru7 Au5'
_cell_volume 787.17360290
_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 0.29812845 0.08721120 0.36843273 1.0
Y Y1 1 0.29901834 0.90719065 0.86665605 1.0
Y Y2 1 0.69372176 0.07858343 0.86254806 1.0
Y Y3 1 0.69682267 0.90596443 0.36273945 1.0
Y Y4 1 0.58068506 0.78442251 0.87423840 1.0
Y Y5 1 0.57370541 0.20226130 0.36728225 1.0
Y Y6 1 0.41655578 0.78994776 0.37513826 1.0
Y Y7 1 0.40940333 0.20290897 0.88147029 1.0
Y Y8 1 0.21557749 0.41931494 0.62576160 1.0
Y Y9 1 0.21005224 0.58344422 0.12486174 1.0
Y Y10 1 0.79773870 0.42629459 0.13271775 1.0
Y Y11 1 0.79709103 0.59059667 0.61852971 1.0
Y Y12 1 0.91278880 0.70187155 0.13156727 1.0
Y Y13 1 0.92141657 0.30627824 0.63745194 1.0
Y Y14 1 0.09280935 0.70098166 0.63334395 1.0
Y Y15 1 0.09403557 0.30317733 0.13726055 1.0
Y Y16 1 0.99444711 0.00296633 0.49849519 1.0
Y Y17 1 0.99703367 0.00555289 0.00150481 1.0
Y Y18 1 0.49640806 0.49950913 0.00255658 1.0
Y Y19 1 0.50049087 0.50359194 0.49744342 1.0
Ru Ru20 1 0.65622246 0.64972906 0.24721885 1.0
Ru Ru21 1 0.35027094 0.34377754 0.25278115 1.0
Ru Ru22 1 0.34641059 0.65358941 0.75000000 1.0
Ru Ru23 1 0.49777212 0.99651543 0.11950894 1.0
Ru Ru24 1 0.49811478 0.99569567 0.62193541 1.0
Ru Ru25 1 0.00430433 0.50188522 0.87806459 1.0
Ru Ru26 1 0.00348457 0.50222788 0.38049106 1.0
Au Au27 1 0.83941725 0.16058275 0.25000000 1.0
Au Au28 1 0.84410937 0.84817639 0.75204155 1.0
Au Au29 1 0.15182361 0.15589063 0.74795845 1.0
Au Au30 1 0.15325690 0.84674310 0.25000000 1.0
Au Au31 1 0.65688179 0.34311821 0.75000000 1.0
