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Ca3Al7Cu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10876 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Al7Cu2
MP-ID
mp-10876
Elements
3
Sites
12
Density
3.1696
g/cm³
Volume
228.52
ų
Cell a
9.1392
Å
Cell b
9.1392
Å
Cell c
9.1392
Å
α Angle
35.37
°
β Angle
35.37
°
γ Angle
35.37
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
10.34 8.5585 35.9 (1,1,1)
18.77 4.7265 8.0 (1,0,0)
19.71 4.5032 2.3 (1,1,0)
19.71 4.5032 4.7 (1,0,1)
20.76 4.2792 8.9 (2,2,2)
23.11 3.8485 6.9 (2,1,1)
25.38 3.5100 1.2 (2,2,1)
30.66 2.9164 5.6 (3,2,2)
31.36 2.8528 1.6 (3,3,3)
32.24 2.7763 32.4 (1,0,-1)
32.24 2.7763 16.2 (1,-1,0)
33.57 2.6695 8.2 (3,3,2)
33.95 2.6408 4.9 (2,1,0)
33.95 2.6408 2.5 (2,0,1)
37.57 2.3939 10.9 (1,1,-1)
38.08 2.3633 3.0 (2,0,0)
38.66 2.3291 100.0 (3,2,1)
39.80 2.2649 4.3 (4,3,3)
40.05 2.2516 2.8 (2,2,0)
40.05 2.2516 5.7 (2,0,2)
41.47 2.1775 14.5 (3,1,1)
42.24 2.1396 14.4 (4,4,4)
43.08 2.0998 7.7 (4,4,3)
45.09 2.0108 6.2 (3,3,1)
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Energy Properties

Formation Energy/atom
-0.35616
eV/atom
Energy/atom
-7.85059
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.8506
eV/atom
Volume/atom
19.04
ų
c/a Ratio
1.0000

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
70.706
GPa
GVRH
42.193
GPa
Young's Modulus E
105.578
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.676
Vickers Hardness Est.
6.760
GPa
Ductility
Ductile
Anisotropy
0.272
Lame λ
42.577
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.583
Element Family
PostTransition-Noble
Solute Fraction
0.417
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9782
J/mol·K
Ω Parameter
0.5820
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.498%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3101
smaller = more stable mixing
VEC
4.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.389
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8735
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.730
Family
Al-based Alloy
Matrix Element
Al · 0.583

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2720
Homogeneous Poisson ν
0.2510
Debye Temperature
451.5
K
Sound Velocity
4,051.1
m/s
Homogeneity
0.2510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10876
Reference Citation

The crystal structure and related material properties of Ca3Al7Cu2 were obtained from the Materials Project database (MP-ID: mp-10876, 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_Ca3Al7Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13917997
_cell_length_b   9.13917997
_cell_length_c   9.13917989
_cell_angle_alpha   35.36963118
_cell_angle_beta   35.36963147
_cell_angle_gamma   35.36962834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Al7Cu2
_chemical_formula_sum   'Ca3 Al7 Cu2'
_cell_volume   228.51847534
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.14317709  0.14317709  0.14317709  1.0
  Ca  Ca2  1  0.85682291  0.85682291  0.85682291  1.0
  Al  Al3  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al4  1  0.57829290  0.07302806  0.57829290  1.0
  Al  Al5  1  0.57829290  0.57829290  0.07302806  1.0
  Al  Al6  1  0.07302806  0.57829290  0.57829290  1.0
  Al  Al7  1  0.92697194  0.42170710  0.42170710  1.0
  Al  Al8  1  0.42170710  0.92697194  0.42170710  1.0
  Al  Al9  1  0.42170710  0.42170710  0.92697194  1.0
  Cu  Cu10  1  0.33483932  0.33483932  0.33483932  1.0
  Cu  Cu11  1  0.66516068  0.66516068  0.66516068  1.0
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