Sr12Sn5P3Pd8
High-Entropy Materials HEAMP-ID: mp-3296900 · Space group: Pm (#6)
Basic Information
Formula
Sr12Sn5P3Pd8
MP-ID
mp-3296900
Elements
4
Sites
28
Density
5.9065
g/cm³
Volume
727.94
ų
Cell a
5.9523
Å
Cell b
8.7234
Å
Cell c
14.0194
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.83
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 6.30 | 14.0194 | 1.6 | (0,0,1) |
| 11.95 | 7.4066 | 1.5 | (0,1,1) |
| 12.63 | 7.0097 | 44.3 | (0,0,2) |
| 14.88 | 5.9523 | 56.6 | (1,0,0) |
| 16.18 | 5.4789 | 1.5 | (1,0,1) |
| 16.22 | 5.4642 | 1.2 | (0,1,2) |
| 18.07 | 4.9101 | 1.5 | (1,-1,0) |
| 19.11 | 4.6453 | 8.4 | (1,1,1) |
| 19.15 | 4.6341 | 12.5 | (1,-1,1) |
| 19.57 | 4.5372 | 21.2 | (1,0,2) |
| 20.36 | 4.3617 | 3.0 | (0,2,0) |
| 21.57 | 4.1193 | 1.5 | (0,1,3) |
| 22.06 | 4.0289 | 1.8 | (1,1,2) |
| 24.03 | 3.7033 | 3.2 | (0,2,2) |
| 24.21 | 3.6757 | 1.1 | (1,0,3) |
| 25.41 | 3.5048 | 1.1 | (0,0,4) |
| 26.08 | 3.4169 | 12.2 | (1,2,1) |
| 26.15 | 3.4080 | 7.5 | (1,-2,1) |
| 26.29 | 3.3894 | 1.2 | (1,1,3) |
| 27.42 | 3.2522 | 1.5 | (0,1,4) |
| 27.98 | 3.1886 | 17.9 | (0,2,3) |
| 28.35 | 3.1479 | 3.5 | (1,2,2) |
| 29.58 | 3.0202 | 9.6 | (1,0,4) |
| 30.03 | 2.9761 | 7.0 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.88204
eV/atom
Energy/atom
-19.31664
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.3166
eV/atom
Volume/atom
26.00
ų
c/a Ratio
2.3553
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0097
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
Sr · 0.429
Element Family
Alkali-AlkEarth
Solute Fraction
0.571
Interstitial Fraction
0.107
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2680
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5422
J/mol·K
Ω Parameter
2.2695
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.329%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5865
smaller = more stable mixing
VEC
4.964
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.093
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9147
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296900
Reference Citation
The crystal structure and related material properties of Sr12Sn5P3Pd8 were obtained from the Materials Project database (MP-ID: mp-3296900, 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_Sr12Sn5P3Pd8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95228996
_cell_length_b 8.72338112
_cell_length_c 14.01935325
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.83345046
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr12Sn5P3Pd8
_chemical_formula_sum 'Sr12 Sn5 P3 Pd8'
_cell_volume 727.93913877
_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
Sr Sr0 1 0.14804571 0.38303602 0.60263008 1.0
Sr Sr1 1 0.86362448 0.61069879 0.10527546 1.0
Sr Sr2 1 0.14162789 0.11052426 0.39133385 1.0
Sr Sr3 1 0.86197604 0.90092751 0.89982548 1.0
Sr Sr4 1 0.86362448 0.61069879 0.39472454 1.0
Sr Sr5 1 0.14804571 0.38303602 0.89736992 1.0
Sr Sr6 1 0.86197604 0.90092751 0.60017452 1.0
Sr Sr7 1 0.14162789 0.11052426 0.10866615 1.0
Sr Sr8 1 0.65326051 0.24065736 0.75000000 1.0
Sr Sr9 1 0.34778306 0.74679326 0.25000000 1.0
Sr Sr10 1 0.65624240 0.25295314 0.25000000 1.0
Sr Sr11 1 0.33801515 0.76097028 0.75000000 1.0
Sn Sn12 1 0.64526135 0.24773728 0.49674428 1.0
Sn Sn13 1 0.35877452 0.75118404 0.00260870 1.0
Sn Sn14 1 0.35877452 0.75118404 0.49739130 1.0
Sn Sn15 1 0.64526135 0.24773728 0.00325572 1.0
Sn Sn16 1 0.82586833 0.59874164 0.75000000 1.0
P P17 1 0.17430322 0.09730696 0.75000000 1.0
P P18 1 0.82771369 0.90411820 0.25000000 1.0
P P19 1 0.16637154 0.40256536 0.25000000 1.0
Pd Pd20 1 0.37442926 0.03659715 0.59193030 1.0
Pd Pd21 1 0.62370279 0.96444139 0.09771995 1.0
Pd Pd22 1 0.37615685 0.46445001 0.40153991 1.0
Pd Pd23 1 0.61162115 0.52835044 0.91759425 1.0
Pd Pd24 1 0.62370279 0.96444139 0.40228005 1.0
Pd Pd25 1 0.37442926 0.03659715 0.90806970 1.0
Pd Pd26 1 0.61162115 0.52835044 0.58240575 1.0
Pd Pd27 1 0.37615685 0.46445001 0.09846009 1.0
