Y3Al12NiRu3
高熵材料 HEAMP-ID: mp-3293604 · Space group: C2/m (#12)
Basic Information
Formula
Y3Al12NiRu3
MP-ID
mp-3293604
Elements
4
Sites
38
Density
5.0614
g/cm³
Volume
624.93
ų
Cell a
8.7599
Å
Cell b
8.7599
Å
Cell c
9.4318
Å
α Angle
90.33
°
β Angle
89.67
°
γ Angle
120.29
°
Space Group
C2/m
Point Group
2/m
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 |
|---|---|---|---|
| 9.38 | 9.4316 | 6.6 | (0,0,0,1) |
| 11.65 | 7.5973 | 4.3 | (1,-1,0,0) |
| 14.93 | 5.9357 | 14.2 | (1,-1,0,1) |
| 14.99 | 5.9102 | 10.5 | (1,0,-1,1) |
| 15.04 | 5.8913 | 4.9 | (1,0,-1,-1) |
| 15.04 | 5.8913 | 4.9 | (0,1,-1,1) |
| 18.82 | 4.7158 | 22.0 | (0,0,0,2) |
| 20.28 | 4.3798 | 1.3 | (2,-1,-1,0) |
| 20.28 | 4.3798 | 1.3 | (1,-2,1,0) |
| 22.46 | 3.9580 | 2.0 | (1,1,-2,1) |
| 23.42 | 3.7987 | 28.5 | (2,-2,0,0) |
| 23.52 | 3.7819 | 56.0 | (2,0,-2,0) |
| 25.22 | 3.5317 | 7.4 | (2,-2,0,1) |
| 25.33 | 3.5156 | 19.4 | (2,-2,0,-1) |
| 25.34 | 3.5142 | 18.7 | (2,0,-2,1) |
| 25.34 | 3.5142 | 18.7 | (0,2,-2,-1) |
| 25.40 | 3.5063 | 6.6 | (2,0,-2,-1) |
| 25.40 | 3.5063 | 6.6 | (0,2,-2,1) |
| 27.72 | 3.2184 | 3.1 | (2,-1,-1,2) |
| 27.87 | 3.2016 | 7.8 | (1,1,-2,2) |
| 27.88 | 3.2002 | 1.6 | (2,-1,-1,-2) |
| 27.88 | 3.2002 | 1.6 | (1,-2,1,-2) |
| 30.11 | 2.9678 | 44.4 | (2,-2,0,2) |
| 30.24 | 2.9551 | 87.7 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-0.71559
eV/atom
Energy/atom
-12.81987
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.8199
eV/atom
Volume/atom
16.45
ų
c/a Ratio
1.0767
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3079
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.002090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.632
Element Family
PostTransition-Noble
Solute Fraction
0.368
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0281
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5476
J/mol·K
Ω Parameter
0.4266
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.497%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2854
smaller = more stable mixing
VEC
4.158
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.576
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7416
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293604
Reference Citation
The crystal structure and related material properties of Y3Al12NiRu3 were obtained from the Materials Project database (MP-ID: mp-3293604, 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_Y3Al12NiRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75992538
_cell_length_b 8.75992299
_cell_length_c 9.43182308
_cell_angle_alpha 90.32711613
_cell_angle_beta 89.67288516
_cell_angle_gamma 120.29248966
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Al12NiRu3
_chemical_formula_sum 'Y6 Al24 Ni2 Ru6'
_cell_volume 624.92802089
_cell_formula_units_Z 2
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 0.19544923 0.38581064 0.24962831 1.0
Y Y1 1 0.80455077 0.61418936 0.75037169 1.0
Y Y2 1 0.61418936 0.80455077 0.24962831 1.0
Y Y3 1 0.38581064 0.19544923 0.75037169 1.0
Y Y4 1 0.19166393 0.80833607 0.25043196 1.0
Y Y5 1 0.80833607 0.19166393 0.74956804 1.0
Al Al6 1 0.33238091 0.66761909 0.01492406 1.0
Al Al7 1 0.66761909 0.33238091 0.98507594 1.0
Al Al8 1 0.66671374 0.33328626 0.51395015 1.0
Al Al9 1 0.33328626 0.66671374 0.48604985 1.0
Al Al10 1 0.16259758 0.32669159 0.57725390 1.0
Al Al11 1 0.83740242 0.67330841 0.42274610 1.0
Al Al12 1 0.67330841 0.83740242 0.57725390 1.0
Al Al13 1 0.83618450 0.67262673 0.07677788 1.0
Al Al14 1 0.32669159 0.16259758 0.42274610 1.0
Al Al15 1 0.16381550 0.32737327 0.92322212 1.0
Al Al16 1 0.16286674 0.83713326 0.57776979 1.0
Al Al17 1 0.32737327 0.16381550 0.07677788 1.0
Al Al18 1 0.83713326 0.16286674 0.42223021 1.0
Al Al19 1 0.67262673 0.83618450 0.92322212 1.0
Al Al20 1 0.83703903 0.16296097 0.07628625 1.0
Al Al21 1 0.16296097 0.83703903 0.92371375 1.0
Al Al22 1 0.56116092 0.12091436 0.24609931 1.0
Al Al23 1 0.43883908 0.87908564 0.75390069 1.0
Al Al24 1 0.87908564 0.43883908 0.24609931 1.0
Al Al25 1 0.12091436 0.56116092 0.75390069 1.0
Al Al26 1 0.56239413 0.43760587 0.24795148 1.0
Al Al27 1 0.43760587 0.56239413 0.75204852 1.0
Al Al28 1 0.00067163 0.99932837 0.25023581 1.0
Al Al29 1 0.99932837 0.00067163 0.74976419 1.0
Ni Ni30 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni31 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru32 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru33 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru34 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru35 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru36 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru37 1 0.00000000 0.00000000 0.50000000 1.0
