Ca4Si2GePd27
High-Entropy Materials HEAMP-ID: mp-3296891 · Space group: C2/m (#12)
Basic Information
Formula
Ca4Si2GePd27
MP-ID
mp-3296891
Elements
4
Sites
34
Density
9.5540
g/cm³
Volume
549.65
ų
Cell a
8.8331
Å
Cell b
8.8331
Å
Cell c
7.0471
Å
α Angle
90.63
°
β Angle
90.63
°
γ Angle
88.76
°
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 |
|---|---|---|---|
| 12.56 | 7.0463 | 11.1 | (0,0,1) |
| 14.34 | 6.1779 | 2.7 | (1,-1,0) |
| 18.73 | 4.7382 | 13.8 | (1,1,-1) |
| 19.02 | 4.6661 | 11.1 | (1,1,1) |
| 19.11 | 4.6453 | 31.4 | (1,-1,1) |
| 20.11 | 4.4153 | 17.5 | (2,0,0) |
| 25.28 | 3.5232 | 5.4 | (0,0,2) |
| 26.09 | 3.4157 | 1.4 | (2,-1,1) |
| 27.15 | 3.2845 | 1.5 | (1,0,-2) |
| 28.27 | 3.1563 | 3.2 | (2,2,0) |
| 28.90 | 3.0889 | 5.0 | (2,-2,0) |
| 31.84 | 2.8107 | 8.5 | (3,1,0) |
| 32.26 | 2.7746 | 2.8 | (3,-1,0) |
| 32.34 | 2.7685 | 4.7 | (2,0,-2) |
| 32.69 | 2.7395 | 7.9 | (2,0,2) |
| 33.11 | 2.7057 | 2.5 | (3,0,1) |
| 34.18 | 2.6231 | 10.4 | (3,1,-1) |
| 34.52 | 2.5984 | 14.3 | (3,1,1) |
| 34.67 | 2.5876 | 9.3 | (3,-1,-1) |
| 34.83 | 2.5757 | 24.4 | (3,-1,1) |
| 37.07 | 2.4251 | 2.2 | (3,-2,0) |
| 37.98 | 2.3691 | 34.7 | (2,2,-2) |
| 38.38 | 2.3453 | 43.0 | (3,2,-1) |
| 38.59 | 2.3331 | 37.6 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.49613
eV/atom
Energy/atom
-20.48157
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.4816
eV/atom
Volume/atom
16.17
ų
c/a Ratio
0.7978
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0135
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.059
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
0.3298
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.391%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3857
smaller = more stable mixing
VEC
8.529
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.539
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-3296891
Reference Citation
The crystal structure and related material properties of Ca4Si2GePd27 were obtained from the Materials Project database (MP-ID: mp-3296891, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Ca4Si2GePd27
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83313462
_cell_length_b 8.83313462
_cell_length_c 7.04714121
_cell_angle_alpha 90.63137545
_cell_angle_beta 90.63137545
_cell_angle_gamma 88.75691365
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4Si2GePd27
_chemical_formula_sum 'Ca4 Si2 Ge1 Pd27'
_cell_volume 549.65328650
_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 0.50976014 0.00976014 0.93491125 1.0
Ca Ca1 1 0.99023986 0.49023986 0.06508875 1.0
Ca Ca2 1 0.00391764 0.99608236 0.50000000 1.0
Ca Ca3 1 0.49608236 0.50391764 0.50000000 1.0
Si Si4 1 0.50732724 0.00732724 0.44443721 1.0
Si Si5 1 0.99267276 0.49267276 0.55556279 1.0
Ge Ge6 1 0.25000000 0.75000000 0.00000000 1.0
Pd Pd7 1 0.34112295 0.84112295 0.59727305 1.0
Pd Pd8 1 0.33438129 0.16860580 0.61873810 1.0
Pd Pd9 1 0.66860580 0.83438129 0.61873810 1.0
Pd Pd10 1 0.66955309 0.16955309 0.61882155 1.0
Pd Pd11 1 0.15887705 0.65887705 0.40272695 1.0
Pd Pd12 1 0.16561871 0.33139420 0.38126190 1.0
Pd Pd13 1 0.83139420 0.66561871 0.38126190 1.0
Pd Pd14 1 0.83044691 0.33044691 0.38117845 1.0
Pd Pd15 1 0.50231014 0.77407748 0.25253834 1.0
Pd Pd16 1 0.49809408 0.23510229 0.25631889 1.0
Pd Pd17 1 0.27407748 0.00231014 0.25253834 1.0
Pd Pd18 1 0.73510229 0.99809408 0.25631889 1.0
Pd Pd19 1 0.99768986 0.72592252 0.74746166 1.0
Pd Pd20 1 0.00190592 0.26489771 0.74368111 1.0
Pd Pd21 1 0.22592252 0.49768986 0.74746166 1.0
Pd Pd22 1 0.76489771 0.50190592 0.74368111 1.0
Pd Pd23 1 0.49703281 0.35495539 0.85709403 1.0
Pd Pd24 1 0.48639318 0.66699048 0.86145921 1.0
Pd Pd25 1 0.85495539 0.99703281 0.85709403 1.0
Pd Pd26 1 0.16699048 0.98639318 0.86145921 1.0
Pd Pd27 1 0.00296719 0.14504461 0.14290597 1.0
Pd Pd28 1 0.01360682 0.83300952 0.13854079 1.0
Pd Pd29 1 0.64504461 0.50296719 0.14290597 1.0
Pd Pd30 1 0.33300952 0.51360682 0.13854079 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
