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YbAl2Cu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-977428 · Space group: R-3m (#166)

Basic Information

Formula
YbAl2Cu
MP-ID
mp-977428
Elements
3
Sites
12
Density
7.0014
g/cm³
Volume
206.73
ų
Cell a
8.8173
Å
Cell b
8.8173
Å
Cell c
8.8173
Å
α Angle
35.51
°
β Angle
35.51
°
γ Angle
35.51
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
10.72 8.2524 4.7 (1,1,1)
19.39 4.5775 14.4 (0,0,1)
19.39 4.5775 28.7 (1,0,0)
20.37 4.3594 4.7 (1,1,0)
21.54 4.1262 52.6 (2,2,2)
23.91 3.7217 9.4 (2,1,1)
31.77 2.8168 59.0 (3,2,2)
32.55 2.7508 2.6 (3,3,3)
33.32 2.6892 89.7 (1,0,-1)
33.32 2.6892 44.8 (1,-1,0)
34.81 2.5776 50.1 (3,3,2)
35.10 2.5568 1.6 (2,1,0)
38.84 2.3186 9.9 (1,1,-1)
38.84 2.3186 19.8 (1,-1,1)
39.37 2.2887 6.5 (2,0,0)
40.02 2.2529 50.0 (2,1,3)
40.02 2.2529 100.0 (3,2,1)
41.30 2.1861 1.5 (3,3,4)
41.30 2.1861 2.9 (4,3,3)
41.43 2.1797 2.6 (2,2,0)
41.43 2.1797 5.1 (2,0,2)
42.92 2.1074 1.6 (1,1,3)
42.92 2.1074 3.2 (3,1,1)
43.88 2.0631 9.3 (4,4,4)
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Energy Properties

Formation Energy/atom
-0.49908
eV/atom
Energy/atom
-15.70918
eV/atom
Energy above Hull
0.0018
eV/atom
Uncorrected Energy
-15.7092
eV/atom
Volume/atom
17.23
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
68.224
GPa
GVRH
42.706
GPa
Young's Modulus E
106.000
GPa
Poisson Ratio ν
0.241
Pugh Ratio K/G
1.598
Vickers Hardness Est.
7.395
GPa
Ductility
Ductile
Anisotropy
0.168
Lame λ
39.753
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
18.6802
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.648%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2881
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
Al-based Alloy
Matrix Element
Al · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1680
Homogeneous Poisson ν
0.2410
Debye Temperature
426.8
K
Sound Velocity
2,739.0
m/s
Homogeneity
0.2410

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977428
Reference Citation

The crystal structure and related material properties of YbAl2Cu were obtained from the Materials Project database (MP-ID: mp-977428, 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_YbAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81730442
_cell_length_b   8.81730442
_cell_length_c   8.81730508
_cell_angle_alpha   35.51465307
_cell_angle_beta   35.51465307
_cell_angle_gamma   35.51464906
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbAl2Cu
_chemical_formula_sum   'Yb3 Al6 Cu3'
_cell_volume   206.73060125
_cell_formula_units_Z   3
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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.14230066  0.14230066  0.14230066  1.0
  Yb  Yb2  1  0.85769934  0.85769934  0.85769934  1.0
  Al  Al3  1  0.07918517  0.58213779  0.58213779  1.0
  Al  Al4  1  0.58213779  0.07918517  0.58213779  1.0
  Al  Al5  1  0.58213779  0.58213779  0.07918517  1.0
  Al  Al6  1  0.41786221  0.41786221  0.92081483  1.0
  Al  Al7  1  0.41786221  0.92081483  0.41786221  1.0
  Al  Al8  1  0.92081483  0.41786221  0.41786221  1.0
  Cu  Cu9  1  0.33450198  0.33450198  0.33450198  1.0
  Cu  Cu10  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu11  1  0.66549802  0.66549802  0.66549802  1.0
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