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Ca2GePd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071127 · Space group: R-3m (#166)

Basic Information

Formula
Ca2GePd3
MP-ID
mp-1071127
Elements
3
Sites
6
Density
6.9687
g/cm³
Volume
112.48
ų
Cell a
5.2451
Å
Cell b
5.2451
Å
Cell c
5.2451
Å
α Angle
64.68
°
β Angle
64.68
°
γ Angle
64.68
°
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
19.63 4.5233 90.4 (1,0,0)
21.54 4.1250 54.9 (1,1,1)
23.27 3.8218 5.3 (1,1,0)
31.90 2.8057 4.8 (1,0,-1)
34.36 2.6098 19.8 (2,1,1)
37.73 2.3843 70.0 (1,-1,1)
37.73 2.3843 35.0 (1,1,-1)
38.82 2.3199 41.4 (2,0,1)
38.82 2.3199 82.7 (2,1,0)
39.86 2.2617 100.0 (2,0,0)
39.86 2.2617 50.0 (0,0,2)
40.92 2.2054 49.5 (2,2,1)
43.90 2.0625 40.2 (2,2,2)
47.59 1.9109 57.7 (2,2,0)
50.21 1.8169 5.2 (2,-1,0)
50.21 1.8169 10.5 (2,0,-1)
52.80 1.7339 16.3 (3,1,1)
55.30 1.6613 5.2 (3,2,2)
58.43 1.5794 7.6 (3,1,0)
61.50 1.5078 20.3 (2,-1,2)
61.50 1.5078 10.2 (0,0,3)
63.02 1.4750 17.5 (3,0,2)
63.02 1.4750 8.8 (3,2,0)
65.27 1.4295 13.9 (3,1,3)
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Energy Properties

Formation Energy/atom
-0.79143
eV/atom
Energy/atom
-4.82041
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.9426
eV/atom
Volume/atom
18.75
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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.2192
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.355%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5474
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-57.069
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.518
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1071127
Reference Citation

The crystal structure and related material properties of Ca2GePd3 were obtained from the Materials Project database (MP-ID: mp-1071127, 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_Ca2GePd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24512545
_cell_length_b   5.24512545
_cell_length_c   5.24512524
_cell_angle_alpha   64.67614773
_cell_angle_beta   64.67614773
_cell_angle_gamma   64.67615511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GePd3
_chemical_formula_sum   'Ca2 Ge1 Pd3'
_cell_volume   112.48437973
_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  0.87205044  0.87205044  0.87205044  1.0
  Ca  Ca1  1  0.12794956  0.12794956  0.12794956  1.0
  Ge  Ge2  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  -0.00000000  1.0
  Pd  Pd4  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd5  1  0.50000000  0.00000000  0.50000000  1.0
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