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Y(Al2Cu)4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11029 · Space group: I4/mmm (#139)

Basic Information

Formula
Y(Al2Cu)4
MP-ID
mp-11029
Elements
3
Sites
13
Density
4.7736
g/cm³
Volume
194.43
ų
Cell a
5.0951
Å
Cell b
6.6821
Å
Cell c
6.6821
Å
α Angle
81.60
°
β Angle
67.59
°
γ Angle
67.59
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.34 6.1775 9.3 (0,0,1)
14.34 6.1775 9.3 (0,1,0)
20.17 4.4018 8.9 (1,0,0)
20.18 4.4007 8.8 (1,1,0)
20.32 4.3702 38.7 (0,1,1)
20.34 4.3661 38.5 (0,1,-1)
28.79 3.1009 15.7 (1,0,-1)
28.79 3.1009 5.2 (1,2,1)
28.80 3.0998 15.7 (1,1,-1)
28.80 3.0998 5.2 (1,2,0)
28.91 3.0887 42.2 (0,0,2)
28.91 3.0887 42.2 (0,2,0)
32.39 2.7637 4.9 (0,1,2)
32.39 2.7637 4.9 (0,2,1)
32.42 2.7616 4.9 (0,1,-2)
32.42 2.7616 4.9 (0,2,-1)
35.49 2.5292 13.4 (1,-1,-1)
35.49 2.5292 13.4 (1,2,2)
35.52 2.5274 26.9 (1,2,-1)
38.21 2.3551 2.6 (2,1,0)
41.01 2.2009 50.0 (2,0,0)
41.01 2.2009 50.0 (2,2,2)
41.02 2.2004 100.0 (2,2,0)
41.25 2.1885 36.9 (1,0,-2)
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Energy Properties

Formation Energy/atom
-0.34281
eV/atom
Energy/atom
-9.38570
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.3857
eV/atom
Volume/atom
14.96
ų
c/a Ratio
1.3115

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
104.534
GPa
GVRH
61.012
GPa
Young's Modulus E
153.226
GPa
Poisson Ratio ν
0.256
Pugh Ratio K/G
1.713
Vickers Hardness Est.
8.801
GPa
Ductility
Ductile
Anisotropy
0.028
Lame λ
63.859
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.615
Element Family
PostTransition-Noble
Solute Fraction
0.385
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8587
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1396
J/mol·K
Ω Parameter
0.8044
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.270%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1846
smaller = more stable mixing
VEC
5.462
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.036
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7817
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.775
Family
Al-based Alloy
Matrix Element
Al · 0.615

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0280
Homogeneous Poisson ν
0.2560
Debye Temperature
479.8
K
Sound Velocity
3,971.7
m/s
Homogeneity
0.2560

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11029
Reference Citation

The crystal structure and related material properties of Y(Al2Cu)4 were obtained from the Materials Project database (MP-ID: mp-11029, 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_Y(Al2Cu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09508660
_cell_length_b   6.68213053
_cell_length_c   6.68213219
_cell_angle_alpha   81.59582060
_cell_angle_beta   67.58905579
_cell_angle_gamma   67.58905387
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(Al2Cu)4
_chemical_formula_sum   'Y1 Al8 Cu4'
_cell_volume   194.43304001
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Al  Al1  1  0.34830461  0.65169339  0.65169639  1.0
  Al  Al2  1  0.99999900  0.34837460  0.65162740  1.0
  Al  Al3  1  0.00000100  0.65162540  0.34837260  1.0
  Al  Al4  1  0.65169539  0.34830661  0.34830361  1.0
  Al  Al5  1  0.28098353  0.21901847  0.21901447  1.0
  Al  Al6  1  0.50000200  0.78105566  0.21894134  1.0
  Al  Al7  1  0.49999800  0.21894434  0.78105866  1.0
  Al  Al8  1  0.71901647  0.78098153  0.78098553  1.0
  Cu  Cu9  1  0.50000000  -0.00000000  0.50000000  1.0
  Cu  Cu10  1  0.00000000  0.50000000  -0.00000000  1.0
  Cu  Cu11  1  0.50000000  0.50000000  -0.00000000  1.0
  Cu  Cu12  1  0.00000000  -0.00000000  0.50000000  1.0
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