Ca5(PPd)6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-667294 · Space group: Pmma (#51)
Basic Information
Formula
Ca5(PPd)6
MP-ID
mp-667294
Elements
3
Sites
34
Density
5.3011
g/cm³
Volume
642.00
ų
Cell a
4.0865
Å
Cell b
8.2305
Å
Cell c
19.0877
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 4.63 | 19.0877 | 36.7 | (0,0,1) |
| 9.27 | 9.5438 | 10.9 | (0,0,2) |
| 13.92 | 6.3626 | 2.2 | (0,0,3) |
| 18.59 | 4.7719 | 2.4 | (0,0,4) |
| 21.53 | 4.1282 | 1.0 | (0,1,4) |
| 21.59 | 4.1153 | 26.2 | (0,2,0) |
| 21.75 | 4.0865 | 4.5 | (1,0,0) |
| 22.10 | 4.0228 | 2.0 | (0,2,1) |
| 23.30 | 3.8175 | 18.3 | (0,0,5) |
| 23.54 | 3.7789 | 1.4 | (0,2,2) |
| 23.68 | 3.7566 | 1.2 | (1,0,2) |
| 24.77 | 3.5947 | 3.0 | (1,1,1) |
| 25.72 | 3.4631 | 3.1 | (0,1,5) |
| 25.78 | 3.4555 | 1.6 | (0,2,3) |
| 25.91 | 3.4384 | 3.2 | (1,0,3) |
| 26.07 | 3.4175 | 7.3 | (1,1,2) |
| 28.05 | 3.1813 | 3.1 | (0,0,6) |
| 28.13 | 3.1727 | 5.1 | (1,1,3) |
| 28.76 | 3.1039 | 2.4 | (1,0,4) |
| 30.12 | 2.9673 | 1.3 | (0,1,6) |
| 30.79 | 2.9042 | 2.4 | (1,1,4) |
| 31.98 | 2.7987 | 27.9 | (0,2,5) |
| 32.09 | 2.7897 | 3.0 | (1,0,5) |
| 32.27 | 2.7745 | 2.4 | (1,2,2) |
Energy Properties
Formation Energy/atom
-0.98173
eV/atom
Energy/atom
-5.31115
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.4176
eV/atom
Volume/atom
18.88
ų
c/a Ratio
4.6709
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
P · 0.353
Element Family
Metalloid-Nonmetal
Solute Fraction
0.647
Interstitial Fraction
0.353
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0951
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1045
J/mol·K
Ω Parameter
0.1465
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.365%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5445
smaller = more stable mixing
VEC
5.882
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-67.458
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9968
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.438
Family
P-rich Multi-Component
Matrix Element
P · 0.353
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-667294
Reference Citation
The crystal structure and related material properties of Ca5(PPd)6 were obtained from the Materials Project database (MP-ID: mp-667294, 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_Ca5(PPd)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08651006
_cell_length_b 8.23049942
_cell_length_c 19.08767305
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5(PPd)6
_chemical_formula_sum 'Ca10 P12 Pd12'
_cell_volume 641.99515190
_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 0.50000000 0.99172623 0.68230468 1.0
Ca Ca1 1 0.00000000 0.00166983 0.12965802 1.0
Ca Ca2 1 0.50000000 0.49172623 0.31769532 1.0
Ca Ca3 1 0.50000000 0.50827377 0.68230468 1.0
Ca Ca4 1 0.00000000 0.99833017 0.87034198 1.0
Ca Ca5 1 0.50000000 0.00827377 0.31769532 1.0
Ca Ca6 1 0.00000000 -0.00000000 0.50000000 1.0
Ca Ca7 1 -0.00000000 0.49833017 0.12965802 1.0
Ca Ca8 1 -0.00000000 0.50166983 0.87034198 1.0
Ca Ca9 1 -0.00000000 0.50000000 0.50000000 1.0
P P10 1 0.50000000 0.75000000 0.55790510 1.0
P P11 1 -0.00000000 0.75000000 0.25769482 1.0
P P12 1 0.00000000 0.25000000 0.74230518 1.0
P P13 1 0.50000000 0.75000000 0.07526491 1.0
P P14 1 -0.00000000 0.25000000 0.25463040 1.0
P P15 1 0.50000000 0.25000000 0.92473509 1.0
P P16 1 0.50000000 0.25000000 0.07177193 1.0
P P17 1 0.50000000 0.75000000 0.92822807 1.0
P P18 1 0.00000000 0.75000000 0.74536960 1.0
P P19 1 -0.00000000 0.75000000 0.37318541 1.0
P P20 1 0.00000000 0.25000000 0.62681459 1.0
P P21 1 0.50000000 0.25000000 0.44209490 1.0
Pd Pd22 1 -0.00000000 0.75000000 0.62062733 1.0
Pd Pd23 1 0.50000000 0.25000000 0.19348997 1.0
Pd Pd24 1 0.50000000 0.25000000 0.56750509 1.0
Pd Pd25 1 -0.00000000 0.25000000 0.37937267 1.0
Pd Pd26 1 0.50000000 0.25000000 0.80137937 1.0
Pd Pd27 1 -0.00000000 0.25000000 0.99866395 1.0
Pd Pd28 1 0.50000000 0.75000000 0.80651003 1.0
Pd Pd29 1 0.50000000 0.75000000 0.19862063 1.0
Pd Pd30 1 0.00000000 0.75000000 0.00133605 1.0
Pd Pd31 1 0.50000000 -0.00000000 0.00000000 1.0
Pd Pd32 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd33 1 0.50000000 0.75000000 0.43249491 1.0
