Navigation

HEAS Data Platform · Materials Science Database

CaInCu4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-570769 · Space group: F-43m (#216)

Basic Information

Formula
CaInCu4
MP-ID
mp-570769
Elements
3
Sites
6
Density
7.3187
g/cm³
Volume
92.82
ų
Cell a
5.0821
Å
Cell b
5.0821
Å
Cell c
5.0821
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
21.41 4.1496 30.8 (0,0,1)
21.41 4.1495 15.4 (0,1,0)
21.41 4.1495 15.4 (1,0,0)
24.78 3.5936 46.3 (1,1,0)
35.32 2.5411 30.8 (1,1,2)
35.32 2.5411 30.8 (0,1,-1)
35.32 2.5411 30.8 (1,2,1)
35.32 2.5411 61.7 (1,0,-1)
35.32 2.5411 30.8 (1,-1,0)
41.68 2.1670 100.0 (1,0,2)
41.68 2.1670 100.0 (0,1,2)
41.68 2.1670 100.0 (1,1,-1)
41.68 2.1670 50.0 (2,2,1)
41.68 2.1670 50.0 (1,-1,1)
41.68 2.1670 50.0 (0,2,1)
41.68 2.1670 50.0 (2,1,0)
41.68 2.1670 50.0 (1,-1,-1)
41.68 2.1670 50.0 (2,0,1)
43.62 2.0748 54.7 (0,0,2)
43.62 2.0748 54.7 (2,2,2)
43.62 2.0748 54.7 (0,2,0)
43.62 2.0748 54.7 (2,0,0)
50.81 1.7968 17.2 (2,2,0)
55.75 1.6489 1.0 (1,1,3)
Get direct link

Energy Properties

Formation Energy/atom
-0.18193
eV/atom
Energy/atom
-12.34927
eV/atom
Energy above Hull
0.0205
eV/atom
Uncorrected Energy
-12.3493
eV/atom
Volume/atom
15.47
ų
c/a Ratio
-

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
83.946
GPa
GVRH
39.309
GPa
Young's Modulus E
102.005
GPa
Poisson Ratio ν
0.297
Pugh Ratio K/G
2.136
Vickers Hardness Est.
4.052
GPa
Ductility
Brittle
Anisotropy
0.251
Lame λ
57.740
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.7162
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.417%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3294
smaller = more stable mixing
VEC
8.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.711
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.777
Family
Cu-based Alloy
Matrix Element
Cu · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2510
Homogeneous Poisson ν
0.2970
Debye Temperature
309.1
K
Sound Velocity
2,587.8
m/s
Homogeneity
0.2970

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-570769
Reference Citation

The crystal structure and related material properties of CaInCu4 were obtained from the Materials Project database (MP-ID: mp-570769, 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_CaInCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08212819
_cell_length_b   5.08213301
_cell_length_c   5.08213813
_cell_angle_alpha   59.99997327
_cell_angle_beta   59.99994187
_cell_angle_gamma   59.99990734
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInCu4
_chemical_formula_sum   'Ca1 In1 Cu4'
_cell_volume   92.81593143
_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  0.00000100  -0.00000000  0.99999900  1.0
  In  In1  1  0.24999900  0.25000000  0.25000000  1.0
  Cu  Cu2  1  0.62427484  0.12717247  0.62427584  1.0
  Cu  Cu3  1  0.62427484  0.62427584  0.12717247  1.0
  Cu  Cu4  1  0.12717347  0.62427584  0.62427584  1.0
  Cu  Cu5  1  0.62427484  0.62427584  0.62427584  1.0
Get direct link