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CaCu9Sn4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-571034 · Space group: I4/mcm (#140)

Basic Information

Formula
CaCu9Sn4
MP-ID
mp-571034
Elements
3
Sites
28
Density
7.7070
g/cm³
Volume
468.34
ų
Cell a
8.7407
Å
Cell b
8.7407
Å
Cell c
8.7407
Å
α Angle
120.53
°
β Angle
120.53
°
γ Angle
89.08
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
14.22 6.2299 13.3 (1,1,-1)
14.45 6.1309 52.0 (1,-1,0)
20.32 4.3698 5.6 (2,0,-1)
20.49 4.3352 18.3 (1,-1,1)
24.04 3.7024 13.8 (2,-1,-1)
28.66 3.1149 4.9 (2,2,-2)
29.13 3.0655 9.2 (2,-2,0)
31.57 2.8343 13.6 (3,0,-2)
32.23 2.7771 14.1 (2,2,-3)
32.55 2.7505 10.6 (3,-1,-1)
32.66 2.7418 11.2 (2,-2,1)
35.49 2.5297 58.6 (3,1,-3)
35.78 2.5095 41.3 (3,-1,-2)
38.11 2.3612 3.1 (3,-2,-1)
41.32 2.1849 19.7 (4,0,-2)
43.15 2.0964 58.3 (3,2,-4)
43.49 2.0811 75.5 (4,-1,-2)
43.58 2.0766 16.4 (3,3,-3)
43.65 2.0736 100.0 (3,-2,-2)
44.00 2.0581 37.0 (4,0,-3)
44.24 2.0472 10.6 (3,-1,-3)
44.32 2.0436 34.1 (3,-3,0)
46.15 1.9669 6.0 (3,3,-4)
46.78 1.9418 4.8 (4,-2,-1)
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Energy Properties

Formation Energy/atom
-0.11289
eV/atom
Energy/atom
-4.03694
eV/atom
Energy above Hull
0.0073
eV/atom
Uncorrected Energy
-4.0369
eV/atom
Volume/atom
16.73
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
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.643
Element Family
3d-TM
Solute Fraction
0.357
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8305
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.9045
J/mol·K
Ω Parameter
0.6616
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.582%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2380
smaller = more stable mixing
VEC
8.357
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.448
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7559
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.790
Family
Cu-based Alloy
Matrix Element
Cu · 0.643

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-571034
Reference Citation

The crystal structure and related material properties of CaCu9Sn4 were obtained from the Materials Project database (MP-ID: mp-571034, 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_CaCu9Sn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74065919
_cell_length_b   8.74065919
_cell_length_c   8.74065919
_cell_angle_alpha   120.53101904
_cell_angle_beta   120.53101904
_cell_angle_gamma   89.08268276
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu9Sn4
_chemical_formula_sum   'Ca2 Cu18 Sn8'
_cell_volume   468.33578944
_cell_formula_units_Z   2
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  0.25000000  0.25000000  0.00000000  1.0
  Ca  Ca1  1  0.75000000  0.75000000  0.00000000  1.0
  Cu  Cu2  1  0.55516200  0.70133700  0.25649800  1.0
  Cu  Cu3  1  0.79866300  0.94483800  0.74350200  1.0
  Cu  Cu4  1  0.94483800  0.20133700  0.14617500  1.0
  Cu  Cu5  1  0.20133700  0.05516200  0.25649800  1.0
  Cu  Cu6  1  0.56621200  0.28204600  0.50000000  1.0
  Cu  Cu7  1  0.71795400  0.21795400  0.28416600  1.0
  Cu  Cu8  1  0.21795400  0.93378800  0.50000000  1.0
  Cu  Cu9  1  0.78204600  0.06621200  0.50000000  1.0
  Cu  Cu10  1  0.93378800  0.43378800  0.71583400  1.0
  Cu  Cu11  1  0.06621200  0.56621200  0.28416600  1.0
  Cu  Cu12  1  0.44483800  0.29866300  0.74350200  1.0
  Cu  Cu13  1  0.05516200  0.79866300  0.85382500  1.0
  Cu  Cu14  1  0.43378800  0.71795400  0.50000000  1.0
  Cu  Cu15  1  0.70133700  0.44483800  0.14617500  1.0
  Cu  Cu16  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu17  1  0.28204600  0.78204600  0.71583400  1.0
  Cu  Cu18  1  0.29866300  0.55516200  0.85382500  1.0
  Cu  Cu19  1  0.00000000  0.50000000  0.50000000  1.0
  Sn  Sn20  1  0.55932900  0.05932900  0.87177800  1.0
  Sn  Sn21  1  0.81244800  0.31244800  0.87177800  1.0
  Sn  Sn22  1  0.94067100  0.81244800  0.50000000  1.0
  Sn  Sn23  1  0.68755200  0.55932900  0.50000000  1.0
  Sn  Sn24  1  0.18755200  0.68755200  0.12822200  1.0
  Sn  Sn25  1  0.31244800  0.44067100  0.50000000  1.0
  Sn  Sn26  1  0.05932900  0.18755200  0.50000000  1.0
  Sn  Sn27  1  0.44067100  0.94067100  0.12822200  1.0
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