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YEr9(Al2Ru3)2

High-Entropy Materials HEA

MP-ID: mp-3297127 · Space group: C2 (#5)

Basic Information

Formula
YEr9(Al2Ru3)2
MP-ID
mp-3297127
Elements
4
Sites
20
Density
8.9112
g/cm³
Volume
430.19
ų
Cell a
8.2338
Å
Cell b
8.2338
Å
Cell c
8.2399
Å
α Angle
109.38
°
β Angle
109.43
°
γ Angle
109.58
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.15 6.7349 20.8 (0,0,1)
13.16 6.7274 1.4 (1,-1,0)
13.17 6.7235 13.9 (0,1,0)
13.17 6.7214 38.6 (0,1,-1)
18.64 4.7612 8.0 (1,-1,-1)
18.65 4.7581 25.3 (1,-1,1)
18.69 4.7474 11.3 (1,1,-1)
22.88 3.8866 3.4 (1,0,-2)
22.89 3.8854 11.4 (0,1,-2)
22.90 3.8837 8.2 (1,-2,0)
22.91 3.8825 1.6 (1,-2,1)
22.92 3.8803 1.7 (1,1,-2)
22.93 3.8788 3.9 (2,0,-1)
26.47 3.3675 12.7 (0,0,2)
26.50 3.3637 12.0 (2,-2,0)
26.51 3.3618 43.7 (0,2,0)
26.52 3.3607 14.2 (0,2,-2)
26.52 3.3607 14.2 (2,0,0)
29.66 3.0121 59.0 (1,-1,-2)
29.68 3.0105 12.1 (1,-1,2)
29.68 3.0104 20.8 (1,-2,-1)
29.68 3.0100 42.7 (2,-2,-1)
29.69 3.0086 42.4 (1,-2,2)
29.69 3.0086 42.4 (2,-1,1)
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Energy Properties

Formation Energy/atom
-0.55765
eV/atom
Energy/atom
-25.81356
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.8136
eV/atom
Volume/atom
21.51
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.450
Element Family
Lanthanide
Solute Fraction
0.550
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1922
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9119
J/mol·K
Ω Parameter
2.9025
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.286%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4166
smaller = more stable mixing
VEC
8.550
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.385
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8600
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297127
Reference Citation

The crystal structure and related material properties of YEr9(Al2Ru3)2 were obtained from the Materials Project database (MP-ID: mp-3297127, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_YEr9(Al2Ru3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23378725
_cell_length_b   8.23378855
_cell_length_c   8.23991633
_cell_angle_alpha   109.37510003
_cell_angle_beta   109.42775243
_cell_angle_gamma   109.58083512
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YEr9(Al2Ru3)2
_chemical_formula_sum   'Y1 Er9 Al4 Ru6'
_cell_volume   430.18937497
_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  0.18152095  0.93152095  0.25000000  1.0
  Er  Er1  1  0.78689491  0.78723639  0.78678693  1.0
  Er  Er2  1  0.31975230  0.56975230  0.75000000  1.0
  Er  Er3  1  0.75062231  0.32054261  0.57075358  1.0
  Er  Er4  1  0.57025923  0.74966706  0.32008148  1.0
  Er  Er5  1  0.71243281  0.50018978  0.00033717  1.0
  Er  Er6  1  0.99985262  0.71209564  0.49966283  1.0
  Er  Er7  1  0.50045046  0.00010898  0.71321307  1.0
  Er  Er8  1  0.24978902  0.17986873  0.92924642  1.0
  Er  Er9  1  0.92958458  0.25017774  0.17991852  1.0
  Al  Al10  1  0.41359238  0.41368246  0.41392103  1.0
  Al  Al11  1  0.08727047  0.49954551  0.00033984  1.0
  Al  Al12  1  0.99920567  0.08693164  0.49966016  1.0
  Al  Al13  1  0.49976043  0.99967135  0.08607897  1.0
  Ru  Ru14  1  0.87742583  0.12742583  0.75000000  1.0
  Ru  Ru15  1  0.74878643  0.87718859  0.12652365  1.0
  Ru  Ru16  1  0.12637669  0.74827110  0.87436664  1.0
  Ru  Ru17  1  0.25066594  0.62226478  0.37347635  1.0
  Ru  Ru18  1  0.37390546  0.25201005  0.62563336  1.0
  Ru  Ru19  1  0.62184952  0.37184952  0.25000000  1.0
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