La4Pr4SiPd24
High-Entropy Materials HEAMP-ID: mp-3294548 · Space group: Cm (#8)
Basic Information
Formula
La4Pr4SiPd24
MP-ID
mp-3294548
Elements
4
Sites
33
Density
10.1309
g/cm³
Volume
606.69
ų
Cell a
8.4659
Å
Cell b
8.4654
Å
Cell c
8.4654
Å
α Angle
90.00
°
β Angle
89.96
°
γ Angle
89.96
°
Space Group
Cm
Point Group
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.99 | 4.2327 | 1.1 | (0,2,0) |
| 29.84 | 2.9940 | 1.3 | (2,2,0) |
| 29.86 | 2.9921 | 1.3 | (2,0,-2) |
| 36.76 | 2.4448 | 50.1 | (2,2,2) |
| 36.78 | 2.4438 | 100.0 | (2,2,-2) |
| 36.79 | 2.4427 | 49.9 | (2,-2,-2) |
| 42.72 | 2.1165 | 33.4 | (4,0,0) |
| 42.73 | 2.1164 | 66.8 | (0,4,0) |
| 61.99 | 1.4970 | 20.9 | (4,4,0) |
| 62.01 | 1.4965 | 10.4 | (0,4,-4) |
| 62.02 | 1.4965 | 10.4 | (0,4,4) |
| 62.04 | 1.4960 | 20.8 | (4,0,-4) |
| 74.29 | 1.2767 | 5.7 | (6,2,2) |
| 74.30 | 1.2765 | 11.4 | (2,6,2) |
| 74.31 | 1.2764 | 11.4 | (2,6,-2) |
| 74.32 | 1.2763 | 11.4 | (6,2,-2) |
| 74.33 | 1.2761 | 11.4 | (2,2,-6) |
| 74.34 | 1.2759 | 11.4 | (2,-2,-6) |
| 74.35 | 1.2758 | 5.7 | (6,-2,-2) |
| 78.20 | 1.2224 | 5.0 | (4,4,4) |
| 78.24 | 1.2219 | 10.1 | (4,4,-4) |
| 78.28 | 1.2214 | 5.0 | (4,-4,-4) |
Energy Properties
Formation Energy/atom
-0.85082
eV/atom
Energy/atom
-24.98475
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.9848
eV/atom
Volume/atom
18.38
ų
c/a Ratio
1.0000
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
Pd · 0.727
Element Family
4d-TM
Solute Fraction
0.273
Interstitial Fraction
0.030
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0596
J/mol·K
Ω Parameter
0.4869
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.704%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4627
smaller = more stable mixing
VEC
8.121
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.238
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6125
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294548
Reference Citation
The crystal structure and related material properties of La4Pr4SiPd24 were obtained from the Materials Project database (MP-ID: mp-3294548, 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_La4Pr4SiPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46587217
_cell_length_b 8.46542444
_cell_length_c 8.46542444
_cell_angle_alpha 90.00109805
_cell_angle_beta 89.96281714
_cell_angle_gamma 89.96281714
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Pr4SiPd24
_chemical_formula_sum 'La4 Pr4 Si1 Pd24'
_cell_volume 606.69302092
_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
La La0 1 0.25416592 0.25414294 0.25414294 1.0
La La1 1 0.74619522 0.74647258 0.74647258 1.0
La La2 1 0.74599470 0.74597425 0.25369924 1.0
La La3 1 0.74599470 0.25369924 0.74597425 1.0
Pr Pr4 1 0.25264820 0.25290547 0.74743157 1.0
Pr Pr5 1 0.25264820 0.74743157 0.25290547 1.0
Pr Pr6 1 0.25286255 0.74682593 0.74682593 1.0
Pr Pr7 1 0.74756855 0.25248779 0.25248779 1.0
Si Si8 1 0.00019822 0.00006762 0.00006762 1.0
Pd Pd9 1 0.25757255 0.50001542 0.00021598 1.0
Pd Pd10 1 0.74270206 0.50001686 0.99979674 1.0
Pd Pd11 1 0.00023565 0.25744838 0.50000688 1.0
Pd Pd12 1 0.49993483 0.25745181 0.00000924 1.0
Pd Pd13 1 0.99981322 0.74256702 0.50001251 1.0
Pd Pd14 1 0.49997870 0.74254764 0.00000264 1.0
Pd Pd15 1 0.49993483 0.00000924 0.25745181 1.0
Pd Pd16 1 0.25757255 0.00021598 0.50001542 1.0
Pd Pd17 1 0.49997870 0.00000264 0.74254764 1.0
Pd Pd18 1 0.74270206 0.99979674 0.50001686 1.0
Pd Pd19 1 0.00023565 0.50000688 0.25744838 1.0
Pd Pd20 1 0.99981322 0.50001251 0.74256702 1.0
Pd Pd21 1 0.25238517 0.50006490 0.50006490 1.0
Pd Pd22 1 0.74768493 0.49987328 0.49987328 1.0
Pd Pd23 1 0.50000064 0.25235487 0.49998061 1.0
Pd Pd24 1 0.49980712 0.74764669 0.49996318 1.0
Pd Pd25 1 0.50000064 0.49998061 0.25235487 1.0
Pd Pd26 1 0.49980712 0.49996318 0.74764669 1.0
Pd Pd27 1 0.28173614 0.99980011 0.99980011 1.0
Pd Pd28 1 0.71818985 0.00013553 0.00013553 1.0
Pd Pd29 1 0.00021601 0.28177002 0.99999232 1.0
Pd Pd30 1 0.00060206 0.71833810 0.99998289 1.0
Pd Pd31 1 0.00021601 0.99999232 0.28177002 1.0
Pd Pd32 1 0.00060206 0.99998289 0.71833810 1.0
