Ca4AlGe2Pd27
High-Entropy Materials HEAMP-ID: mp-3293122 · Space group: C2/m (#12)
Basic Information
Formula
Ca4AlGe2Pd27
MP-ID
mp-3293122
Elements
4
Sites
34
Density
9.5895
g/cm³
Volume
555.14
ų
Cell a
8.8694
Å
Cell b
8.8694
Å
Cell c
7.0584
Å
α Angle
90.41
°
β Angle
90.41
°
γ Angle
89.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.97 | 8.8678 | 2.3 | (1,0,0) |
| 12.54 | 7.0581 | 3.9 | (0,0,1) |
| 14.25 | 6.2164 | 2.4 | (1,-1,0) |
| 16.10 | 5.5035 | 3.6 | (1,0,1) |
| 18.74 | 4.7345 | 13.3 | (1,1,-1) |
| 18.93 | 4.6874 | 11.7 | (1,1,1) |
| 19.02 | 4.6650 | 48.5 | (1,-1,1) |
| 20.03 | 4.4339 | 7.7 | (2,0,0) |
| 22.26 | 3.9938 | 1.1 | (2,1,0) |
| 25.24 | 3.5290 | 6.2 | (0,0,2) |
| 25.52 | 3.4902 | 2.6 | (2,1,-1) |
| 25.94 | 3.4346 | 3.5 | (2,-1,1) |
| 27.26 | 3.2710 | 1.0 | (1,0,2) |
| 28.21 | 3.1630 | 1.5 | (2,2,0) |
| 28.72 | 3.1082 | 2.4 | (2,-2,0) |
| 31.45 | 2.8446 | 2.5 | (2,-2,1) |
| 31.74 | 2.8191 | 4.8 | (3,1,0) |
| 32.54 | 2.7518 | 1.8 | (2,0,2) |
| 32.76 | 2.7334 | 4.4 | (3,0,-1) |
| 32.93 | 2.7197 | 2.6 | (3,0,1) |
| 34.14 | 2.6261 | 3.7 | (3,1,-1) |
| 34.36 | 2.6099 | 6.4 | (3,1,1) |
| 34.52 | 2.5983 | 6.9 | (3,-1,-1) |
| 34.63 | 2.5904 | 16.8 | (3,-1,1) |
Energy Properties
Formation Energy/atom
-0.47154
eV/atom
Energy/atom
-20.54688
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5469
eV/atom
Volume/atom
16.33
ų
c/a Ratio
0.7958
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0054
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
Pd · 0.794
Element Family
4d-TM
Solute Fraction
0.206
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7052
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.8631
J/mol·K
Ω Parameter
0.3066
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.767%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3911
smaller = more stable mixing
VEC
8.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.152
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5087
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293122
Reference Citation
The crystal structure and related material properties of Ca4AlGe2Pd27 were obtained from the Materials Project database (MP-ID: mp-3293122, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ca4AlGe2Pd27
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86935696
_cell_length_b 8.86935696
_cell_length_c 7.05843577
_cell_angle_alpha 90.41093166
_cell_angle_beta 90.41093166
_cell_angle_gamma 88.99522494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4AlGe2Pd27
_chemical_formula_sum 'Ca4 Al1 Ge2 Pd27'
_cell_volume 555.14188474
_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 0.50934789 0.00934789 0.93649920 1.0
Ca Ca1 1 0.99065211 0.49065211 0.06350080 1.0
Ca Ca2 1 0.00393500 0.99606500 0.50000000 1.0
Ca Ca3 1 0.49606500 0.50393500 0.50000000 1.0
Al Al4 1 0.25000000 0.75000000 0.00000000 1.0
Ge Ge5 1 0.50525133 0.00525133 0.44948414 1.0
Ge Ge6 1 0.99474867 0.49474867 0.55051586 1.0
Pd Pd7 1 0.33434860 0.83434860 0.61114058 1.0
Pd Pd8 1 0.32915168 0.17208738 0.62595625 1.0
Pd Pd9 1 0.67208738 0.82915168 0.62595625 1.0
Pd Pd10 1 0.67280548 0.17280548 0.62459355 1.0
Pd Pd11 1 0.16565140 0.66565140 0.38885942 1.0
Pd Pd12 1 0.17084832 0.32791262 0.37404375 1.0
Pd Pd13 1 0.82791262 0.67084832 0.37404375 1.0
Pd Pd14 1 0.82719452 0.32719452 0.37540645 1.0
Pd Pd15 1 0.49836744 0.76977272 0.25014051 1.0
Pd Pd16 1 0.49736961 0.23718330 0.25429724 1.0
Pd Pd17 1 0.26977272 0.99836744 0.25014051 1.0
Pd Pd18 1 0.73718330 0.99736961 0.25429724 1.0
Pd Pd19 1 0.00163256 0.73022728 0.74985949 1.0
Pd Pd20 1 0.00263039 0.26281670 0.74570276 1.0
Pd Pd21 1 0.23022728 0.50163256 0.74985949 1.0
Pd Pd22 1 0.76281670 0.50263039 0.74570276 1.0
Pd Pd23 1 0.49761579 0.35478324 0.85792477 1.0
Pd Pd24 1 0.48893630 0.66449627 0.86466458 1.0
Pd Pd25 1 0.85478324 0.99761579 0.85792477 1.0
Pd Pd26 1 0.16449627 0.98893630 0.86466458 1.0
Pd Pd27 1 0.00238421 0.14521676 0.14207523 1.0
Pd Pd28 1 0.01106370 0.83550373 0.13533542 1.0
Pd Pd29 1 0.64521676 0.50238421 0.14207523 1.0
Pd Pd30 1 0.33550373 0.51106370 0.13533542 1.0
Pd Pd31 1 0.25000000 0.25000000 0.00000000 1.0
Pd Pd32 1 0.75000000 0.75000000 0.00000000 1.0
Pd Pd33 1 0.75000000 0.25000000 0.00000000 1.0
