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Ca3Zn2CuPd

High-Entropy Materials HEA

MP-ID: mp-3297588 · Space group: P2_12_12 (#18)

Basic Information

Formula
Ca3Zn2CuPd
MP-ID
mp-3297588
Elements
4
Sites
28
Density
4.4557
g/cm³
Volume
627.62
ų
Cell a
5.7672
Å
Cell b
7.9490
Å
Cell c
13.6905
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_12_12
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.93 6.8452 14.5 (0,0,2)
15.36 5.7672 33.4 (1,0,0)
16.68 5.3149 1.7 (1,0,1)
17.09 5.1870 5.7 (0,1,2)
19.01 4.6680 1.0 (1,1,0)
20.10 4.4183 48.5 (1,1,1)
20.13 4.4105 28.2 (1,0,2)
22.37 3.9745 11.8 (0,2,0)
23.06 3.8566 7.3 (1,1,2)
23.30 3.8169 7.0 (0,2,1)
27.33 3.2632 2.6 (1,1,3)
28.03 3.1830 2.1 (1,2,1)
28.39 3.1436 1.4 (0,1,4)
29.81 2.9972 7.7 (0,2,3)
30.27 2.9526 2.9 (1,2,2)
31.01 2.8836 2.0 (2,0,0)
31.71 2.8217 1.3 (2,0,1)
32.44 2.7602 18.8 (1,1,4)
33.05 2.7108 25.9 (2,1,0)
33.70 2.6595 30.4 (1,2,3)
33.71 2.6591 10.9 (2,1,1)
34.58 2.5935 37.2 (0,2,4)
36.32 2.4735 1.3 (1,0,5)
37.35 2.4077 48.6 (1,3,0)
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Energy Properties

Formation Energy/atom
-0.38499
eV/atom
Energy/atom
-10.77690
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.7769
eV/atom
Volume/atom
22.42
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.429
Element Family
Alkali-AlkEarth
Solute Fraction
0.571
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2770
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6173
J/mol·K
Ω Parameter
0.3211
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.708%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4541
smaller = more stable mixing
VEC
7.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.392
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9212
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297588
Reference Citation

The crystal structure and related material properties of Ca3Zn2CuPd were obtained from the Materials Project database (MP-ID: mp-3297588, 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_Ca3Zn2CuPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76721104
_cell_length_b   7.94901654
_cell_length_c   13.69047663
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Zn2CuPd
_chemical_formula_sum   'Ca12 Zn8 Cu4 Pd4'
_cell_volume   627.62150080
_cell_formula_units_Z   4
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  0.14527687  0.60996014  0.09979154  1.0
  Ca  Ca1  1  0.14527687  0.89003986  0.90020846  1.0
  Ca  Ca2  1  0.85472313  0.10996014  0.40020846  1.0
  Ca  Ca3  1  0.85472313  0.39003986  0.59979154  1.0
  Ca  Ca4  1  0.86779586  0.40058512  0.89972322  1.0
  Ca  Ca5  1  0.86779586  0.09941488  0.10027678  1.0
  Ca  Ca6  1  0.13220414  0.90058512  0.60027678  1.0
  Ca  Ca7  1  0.13220414  0.59941488  0.39972322  1.0
  Ca  Ca8  1  0.36557234  0.25239990  0.24836635  1.0
  Ca  Ca9  1  0.36557234  0.24760010  0.75163365  1.0
  Ca  Ca10  1  0.63442766  0.75239990  0.25163365  1.0
  Ca  Ca11  1  0.63442766  0.74760010  0.74836635  1.0
  Zn  Zn12  1  0.38350757  0.25000000  0.00000000  1.0
  Zn  Zn13  1  0.61649243  0.75000000  0.50000000  1.0
  Zn  Zn14  1  0.63623780  0.75000000  0.00000000  1.0
  Zn  Zn15  1  0.36376220  0.25000000  0.50000000  1.0
  Zn  Zn16  1  0.84212157  0.40375573  0.24373985  1.0
  Zn  Zn17  1  0.84212157  0.09624427  0.75626015  1.0
  Zn  Zn18  1  0.15787843  0.90375573  0.25626015  1.0
  Zn  Zn19  1  0.15787843  0.59624427  0.74373985  1.0
  Cu  Cu20  1  0.63370135  0.47130479  0.08768894  1.0
  Cu  Cu21  1  0.63370135  0.02869521  0.91231106  1.0
  Cu  Cu22  1  0.36629865  0.97130479  0.41231106  1.0
  Cu  Cu23  1  0.36629865  0.52869521  0.58768894  1.0
  Pd  Pd24  1  0.37234148  0.53268911  0.90733065  1.0
  Pd  Pd25  1  0.37234148  0.96731089  0.09266935  1.0
  Pd  Pd26  1  0.62765852  0.03268911  0.59266935  1.0
  Pd  Pd27  1  0.62765852  0.46731089  0.40733065  1.0
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