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Ca2AlPd2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078304 · Space group: C2/c (#15)

Basic Information

Formula
Ca2AlPd2
MP-ID
mp-1078304
Elements
3
Sites
10
Density
4.8920
g/cm³
Volume
217.23
ų
Cell a
5.7553
Å
Cell b
5.7553
Å
Cell c
7.7399
Å
α Angle
79.29
°
β Angle
79.29
°
γ Angle
60.17
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
17.87 4.9629 73.7 (1,0,0)
20.30 4.3744 60.9 (1,0,1)
22.48 3.9547 31.2 (1,0,-1)
23.54 3.7797 65.8 (0,0,2)
26.58 3.3536 6.7 (1,1,2)
28.06 3.1795 8.4 (1,0,2)
31.28 2.8597 41.7 (1,0,-2)
31.65 2.8270 2.3 (2,1,1)
31.65 2.8268 2.6 (2,1,0)
32.99 2.7153 12.9 (1,1,-2)
33.24 2.6956 20.0 (1,-1,1)
35.93 2.4992 40.1 (2,1,2)
35.94 2.4987 41.4 (2,1,-1)
36.87 2.4382 100.0 (2,0,1)
36.96 2.4319 49.9 (2,2,0)
38.25 2.3533 46.8 (1,0,3)
39.44 2.2847 90.6 (2,0,-1)
39.53 2.2800 45.4 (2,2,2)
41.95 2.1536 19.8 (1,0,-3)
43.41 2.0848 16.5 (2,1,3)
43.41 2.0843 16.2 (2,1,-2)
48.15 1.8899 10.8 (0,0,4)
48.23 1.8870 6.8 (2,-1,0)
48.38 1.8813 7.2 (3,2,1)
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Energy Properties

Formation Energy/atom
-0.78523
eV/atom
Energy/atom
-14.13115
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.1312
eV/atom
Volume/atom
21.72
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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.1938
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.570%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5367
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-61.712
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078304
Reference Citation

The crystal structure and related material properties of Ca2AlPd2 were obtained from the Materials Project database (MP-ID: mp-1078304, 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_Ca2AlPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75527240
_cell_length_b   5.75527240
_cell_length_c   7.73987404
_cell_angle_alpha   79.29396929
_cell_angle_beta   79.29396929
_cell_angle_gamma   60.17454648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlPd2
_chemical_formula_sum   'Ca4 Al2 Pd4'
_cell_volume   217.22509377
_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  0.78128966  0.51830458  0.35108579  1.0
  Ca  Ca1  1  0.48169542  0.21871034  0.14891421  1.0
  Ca  Ca2  1  0.21871034  0.48169542  0.64891421  1.0
  Ca  Ca3  1  0.51830458  0.78128966  0.85108579  1.0
  Al  Al4  1  0.12033540  0.87966460  0.25000000  1.0
  Al  Al5  1  0.87966460  0.12033540  0.75000000  1.0
  Pd  Pd6  1  0.00432670  0.74082059  0.00322364  1.0
  Pd  Pd7  1  0.25917941  0.99567330  0.49677636  1.0
  Pd  Pd8  1  0.99567330  0.25917941  0.99677636  1.0
  Pd  Pd9  1  0.74082059  0.00432670  0.50322364  1.0
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