Y4Al18NiRh5
High-Entropy Materials HEAMP-ID: mp-3292737 · Space group: C2/m (#12)
Basic Information
Formula
Y4Al18NiRh5
MP-ID
mp-3292737
Elements
4
Sites
28
Density
5.1214
g/cm³
Volume
458.64
ų
Cell a
7.4968
Å
Cell b
7.4968
Å
Cell c
9.3903
Å
α Angle
90.14
°
β Angle
90.14
°
γ Angle
119.65
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 9.42 | 9.3902 | 3.1 | (0,0,0,1) |
| 13.66 | 6.4810 | 20.4 | (1,-1,0,0) |
| 16.53 | 5.3636 | 18.0 | (1,0,-1,-1) |
| 16.59 | 5.3421 | 2.1 | (1,0,-1,1) |
| 16.62 | 5.3339 | 2.0 | (1,-1,0,1) |
| 18.90 | 4.6951 | 40.3 | (0,0,0,2) |
| 23.31 | 3.8168 | 4.5 | (1,0,-1,-2) |
| 23.40 | 3.8022 | 1.0 | (1,-1,0,2) |
| 23.40 | 3.8013 | 4.8 | (1,0,-1,2) |
| 23.61 | 3.7680 | 29.0 | (1,1,-2,0) |
| 23.74 | 3.7483 | 59.5 | (2,-1,-1,0) |
| 25.43 | 3.5030 | 15.3 | (1,1,-2,-1) |
| 25.52 | 3.4910 | 7.1 | (1,1,-2,1) |
| 25.57 | 3.4842 | 16.0 | (2,-1,-1,-1) |
| 25.61 | 3.4783 | 16.2 | (1,-2,1,-1) |
| 25.61 | 3.4783 | 16.2 | (2,-1,-1,1) |
| 27.53 | 3.2405 | 11.3 | (2,-2,0,0) |
| 28.97 | 3.0817 | 4.8 | (2,0,-2,-1) |
| 29.05 | 3.0735 | 7.0 | (0,2,-2,1) |
| 29.05 | 3.0735 | 7.0 | (2,0,-2,1) |
| 30.34 | 2.9458 | 50.6 | (1,1,-2,-2) |
| 30.48 | 2.9328 | 100.0 | (2,-1,-1,-2) |
| 30.49 | 2.9316 | 50.4 | (1,1,-2,2) |
| 30.55 | 2.9258 | 48.2 | (1,-2,1,-2) |
Energy Properties
Formation Energy/atom
-0.86071
eV/atom
Energy/atom
-12.82839
eV/atom
Energy above Hull
0.0003
eV/atom
Uncorrected Energy
-12.8284
eV/atom
Volume/atom
16.38
ų
c/a Ratio
1.2526
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0032
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.643
Element Family
PostTransition-Noble
Solute Fraction
0.357
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9887
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2198
J/mol·K
Ω Parameter
0.3884
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.018%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3155
smaller = more stable mixing
VEC
4.321
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.897
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7132
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292737
Reference Citation
The crystal structure and related material properties of Y4Al18NiRh5 were obtained from the Materials Project database (MP-ID: mp-3292737, 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_Y4Al18NiRh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49681227
_cell_length_b 7.49681276
_cell_length_c 9.39027467
_cell_angle_alpha 90.14243784
_cell_angle_beta 90.14243681
_cell_angle_gamma 119.65235825
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4Al18NiRh5
_chemical_formula_sum 'Y4 Al18 Ni1 Rh5'
_cell_volume 458.63547519
_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 0.99425775 0.66933051 0.24957546 1.0
Y Y1 1 0.00574225 0.33066949 0.75042454 1.0
Y Y2 1 0.66933051 0.99425775 0.24957546 1.0
Y Y3 1 0.33066949 0.00574225 0.75042454 1.0
Al Al4 1 0.12528751 0.12528751 0.24726483 1.0
Al Al5 1 0.87471249 0.87471249 0.75273517 1.0
Al Al6 1 0.00030815 0.33247264 0.07361614 1.0
Al Al7 1 0.99969185 0.66752736 0.92638386 1.0
Al Al8 1 0.99879315 0.66587685 0.57388773 1.0
Al Al9 1 0.33412315 0.00120685 0.42611227 1.0
Al Al10 1 0.00120685 0.33412315 0.42611227 1.0
Al Al11 1 0.66587685 0.99879315 0.57388773 1.0
Al Al12 1 0.66752736 0.99969185 0.92638386 1.0
Al Al13 1 0.33247264 0.00030815 0.07361614 1.0
Al Al14 1 0.33368254 0.33368254 0.54844514 1.0
Al Al15 1 0.66631746 0.66631746 0.45155486 1.0
Al Al16 1 0.66892852 0.66892852 0.04611564 1.0
Al Al17 1 0.33107148 0.33107148 0.95388436 1.0
Al Al18 1 0.33859158 0.54747948 0.24928195 1.0
Al Al19 1 0.66140842 0.45252052 0.75071805 1.0
Al Al20 1 0.54747948 0.33859158 0.24928195 1.0
Al Al21 1 0.45252052 0.66140842 0.75071805 1.0
Ni Ni22 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh23 1 0.67221064 0.32778936 0.00000000 1.0
Rh Rh24 1 0.32778936 0.67221064 0.00000000 1.0
Rh Rh25 1 0.32786184 0.67213816 0.50000000 1.0
Rh Rh26 1 0.67213816 0.32786184 0.50000000 1.0
Rh Rh27 1 0.00000000 0.00000000 0.50000000 1.0
