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Al3Cu2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10886 · Space group: P-3m1 (#164)

Basic Information

Formula
Al3Cu2
MP-ID
mp-10886
Elements
2
Sites
5
Density
4.7715
g/cm³
Volume
72.40
ų
Cell a
4.0920
Å
Cell b
4.0920
Å
Cell c
4.9928
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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
17.76 4.9928 46.7 (0,0,0,1)
25.13 3.5437 20.7 (1,0,-1,0)
25.13 3.5437 41.5 (1,-1,0,0)
30.94 2.8898 61.7 (1,0,-1,1)
35.98 2.4964 4.1 (0,0,0,2)
44.27 2.0460 88.1 (2,-1,-1,0)
44.27 2.0460 44.0 (1,-2,1,0)
44.39 2.0408 50.0 (1,0,-1,2)
44.39 2.0408 100.0 (1,-1,0,2)
48.06 1.8932 20.4 (2,-1,-1,1)
51.58 1.7719 2.7 (2,0,-2,0)
51.58 1.7719 5.4 (2,-2,0,0)
54.99 1.6698 11.1 (2,0,-2,1)
55.19 1.6643 1.5 (0,0,0,3)
58.31 1.5824 5.5 (2,-1,-1,2)
61.56 1.5064 9.4 (1,0,-1,3)
64.49 1.4449 15.4 (2,0,-2,2)
64.49 1.4449 30.8 (2,-2,0,2)
70.28 1.3394 4.0 (3,-1,-2,0)
70.28 1.3394 2.0 (2,-3,1,0)
73.16 1.2937 2.8 (3,-1,-2,1)
73.16 1.2937 2.8 (3,-2,-1,1)
73.16 1.2937 2.8 (2,-3,1,1)
73.33 1.2911 2.2 (2,-1,-1,3)
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Energy Properties

Formation Energy/atom
-0.19531
eV/atom
Energy/atom
-8.57329
eV/atom
Energy above Hull
0.0293
eV/atom
Uncorrected Energy
-8.5733
eV/atom
Volume/atom
14.48
ų
c/a Ratio
1.2201

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
97.903
GPa
GVRH
49.461
GPa
Young's Modulus E
126.997
GPa
Poisson Ratio ν
0.284
Pugh Ratio K/G
1.979
Vickers Hardness Est.
5.815
GPa
Ductility
Brittle
Anisotropy
1.082
Lame λ
64.929
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.857
Family
Al-based Alloy
Matrix Element
Al · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0820
Homogeneous Poisson ν
0.2840
Debye Temperature
438.3
K
Sound Velocity
3,589.0
m/s
Homogeneity
0.2840

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10886
Reference Citation

The crystal structure and related material properties of Al3Cu2 were obtained from the Materials Project database (MP-ID: mp-10886, 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_Al3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09195191
_cell_length_b   4.09195136
_cell_length_c   4.99277870
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999641
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Cu2
_chemical_formula_sum   'Al3 Cu2'
_cell_volume   72.39923018
_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
  Al  Al0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Al  Al1  1  0.33333300  0.66666700  0.34992535  1.0
  Al  Al2  1  0.66666700  0.33333300  0.65007465  1.0
  Cu  Cu3  1  0.33333300  0.66666700  0.83951213  1.0
  Cu  Cu4  1  0.66666700  0.33333300  0.16048787  1.0
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