Sr2(PPd)3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-649419 · Space group: Pmmm (#47)
Basic Information
Formula
Sr2(PPd)3
MP-ID
mp-649419
Elements
3
Sites
32
Density
6.2545
g/cm³
Volume
623.83
ų
Cell a
4.2229
Å
Cell b
4.2837
Å
Cell c
34.4858
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
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 |
|---|---|---|---|
| 10.26 | 8.6215 | 13.0 | (0,0,4) |
| 15.42 | 5.7476 | 1.1 | (0,0,6) |
| 20.60 | 4.3107 | 7.7 | (0,0,8) |
| 21.20 | 4.1916 | 1.8 | (1,0,1) |
| 22.43 | 3.9639 | 4.7 | (1,0,3) |
| 24.46 | 3.6390 | 3.1 | (0,1,5) |
| 27.59 | 3.2326 | 3.3 | (0,1,7) |
| 27.83 | 3.2062 | 3.8 | (1,0,7) |
| 29.71 | 3.0073 | 2.0 | (1,1,0) |
| 31.12 | 2.8738 | 7.8 | (0,0,12) |
| 31.32 | 2.8559 | 15.6 | (0,1,9) |
| 31.51 | 2.8395 | 3.4 | (1,1,4) |
| 33.63 | 2.6646 | 100.0 | (1,1,6) |
| 35.48 | 2.5299 | 5.4 | (0,1,11) |
| 35.67 | 2.5172 | 1.5 | (1,0,11) |
| 36.43 | 2.4664 | 1.5 | (1,1,8) |
| 39.77 | 2.2666 | 9.3 | (1,1,10) |
| 39.98 | 2.2553 | 3.3 | (0,1,13) |
| 40.14 | 2.2463 | 10.1 | (1,0,13) |
| 41.92 | 2.1554 | 4.5 | (0,0,16) |
| 42.19 | 2.1419 | 22.6 | (0,2,0) |
| 42.83 | 2.1114 | 21.7 | (2,0,0) |
| 44.74 | 2.0257 | 1.0 | (0,1,15) |
| 44.89 | 2.0192 | 6.1 | (1,0,15) |
Energy Properties
Formation Energy/atom
-0.90702
eV/atom
Energy/atom
-5.30339
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.3034
eV/atom
Volume/atom
19.49
ų
c/a Ratio
8.1665
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0025
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 · 0.375
Element Family
Metalloid-Nonmetal
Solute Fraction
0.625
Interstitial Fraction
0.375
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0822
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9974
J/mol·K
Ω Parameter
11.9742
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.630%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5391
smaller = more stable mixing
VEC
6.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.802
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9851
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.418
Family
P-rich Multi-Component
Matrix Element
P · 0.375
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-649419
Reference Citation
The crystal structure and related material properties of Sr2(PPd)3 were obtained from the Materials Project database (MP-ID: mp-649419, 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_Sr2(PPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22286300
_cell_length_b 4.28372900
_cell_length_c 34.48579900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2(PPd)3
_chemical_formula_sum 'Sr8 P12 Pd12'
_cell_volume 623.83433360
_cell_formula_units_Z 4
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
Sr Sr0 1 0.00000000 0.00000000 0.42666500 1.0
Sr Sr1 1 0.50000000 0.00000000 0.67858500 1.0
Sr Sr2 1 0.50000000 0.00000000 0.32141500 1.0
Sr Sr3 1 0.00000000 0.50000000 0.17663700 1.0
Sr Sr4 1 0.50000000 0.50000000 0.92786200 1.0
Sr Sr5 1 0.50000000 0.50000000 0.07213800 1.0
Sr Sr6 1 0.00000000 0.50000000 0.82336300 1.0
Sr Sr7 1 0.00000000 0.00000000 0.57333500 1.0
P P8 1 0.00000000 0.00000000 0.96014800 1.0
P P9 1 0.50000000 0.50000000 0.54032800 1.0
P P10 1 0.50000000 0.50000000 0.45967200 1.0
P P11 1 0.50000000 0.00000000 0.21034700 1.0
P P12 1 0.00000000 0.50000000 0.28708000 1.0
P P13 1 0.00000000 0.50000000 0.71292000 1.0
P P14 1 0.50000000 0.00000000 0.85557000 1.0
P P15 1 0.50000000 0.00000000 0.78965300 1.0
P P16 1 0.00000000 0.50000000 0.64683600 1.0
P P17 1 0.00000000 0.50000000 0.35316400 1.0
P P18 1 0.50000000 0.00000000 0.14443000 1.0
P P19 1 0.00000000 0.00000000 0.03985200 1.0
Pd Pd20 1 0.00000000 0.00000000 0.89055300 1.0
Pd Pd21 1 0.00000000 0.00000000 0.10944700 1.0
Pd Pd22 1 0.00000000 0.00000000 0.75220500 1.0
Pd Pd23 1 0.50000000 0.50000000 0.38897300 1.0
Pd Pd24 1 0.50000000 0.50000000 0.61102700 1.0
Pd Pd25 1 0.00000000 0.00000000 0.24779500 1.0
Pd Pd26 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd27 1 0.50000000 0.50000000 0.24950400 1.0
Pd Pd28 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd29 1 0.50000000 0.50000000 0.75049600 1.0
Pd Pd30 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd31 1 0.00000000 0.50000000 0.00000000 1.0
