La4Pr4ZnPd24
高熵材料 HEAMP-ID: mp-3293422 · Space group: Cm (#8)
Basic Information
Formula
La4Pr4ZnPd24
MP-ID
mp-3293422
Elements
4
Sites
33
Density
10.1602
g/cm³
Volume
611.05
ų
Cell a
8.4840
Å
Cell b
8.4867
Å
Cell c
8.4867
Å
α Angle
89.98
°
β Angle
90.00
°
γ Angle
90.00
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.77 | 3.0010 | 1.1 | (0,2,2) |
| 29.78 | 3.0002 | 2.2 | (2,0,-2) |
| 29.78 | 2.9999 | 1.1 | (0,2,-2) |
| 29.78 | 2.9999 | 2.2 | (2,2,0) |
| 31.63 | 2.8289 | 1.5 | (0,3,0) |
| 36.68 | 2.4501 | 50.1 | (2,-2,-2) |
| 36.68 | 2.4498 | 50.0 | (2,2,2) |
| 36.69 | 2.4493 | 100.0 | (2,2,-2) |
| 38.23 | 2.3542 | 1.0 | (0,3,2) |
| 38.24 | 2.3535 | 1.0 | (2,3,0) |
| 38.24 | 2.3534 | 1.0 | (0,3,-2) |
| 38.25 | 2.3532 | 1.0 | (3,2,0) |
| 42.61 | 2.1217 | 69.8 | (0,4,0) |
| 42.63 | 2.1210 | 34.9 | (4,0,0) |
| 61.83 | 1.5005 | 10.4 | (0,4,4) |
| 61.85 | 1.5001 | 20.9 | (4,0,-4) |
| 61.86 | 1.5000 | 10.4 | (0,4,-4) |
| 61.86 | 1.4999 | 20.8 | (4,4,0) |
| 74.10 | 1.2795 | 10.7 | (2,-2,-6) |
| 74.10 | 1.2795 | 10.6 | (2,6,2) |
| 74.12 | 1.2793 | 10.7 | (2,2,-6) |
| 74.12 | 1.2792 | 10.7 | (2,6,-2) |
| 74.12 | 1.2792 | 5.3 | (6,-2,-2) |
| 74.13 | 1.2791 | 5.3 | (6,2,2) |
Energy Properties
Formation Energy/atom
-0.82044
eV/atom
Energy/atom
-24.95851
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.9585
eV/atom
Volume/atom
18.52
ų
c/a Ratio
1.0003
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.727
Element Family
4d-TM
Solute Fraction
0.273
Interstitial Fraction
0.000
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
0.4676
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.293%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4652
smaller = more stable mixing
VEC
8.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.783
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-3293422
Reference Citation
The crystal structure and related material properties of La4Pr4ZnPd24 were obtained from the Materials Project database (MP-ID: mp-3293422, 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_La4Pr4ZnPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48400150
_cell_length_b 8.48665307
_cell_length_c 8.48665307
_cell_angle_alpha 89.97892478
_cell_angle_beta 90.00496151
_cell_angle_gamma 90.00496151
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Pr4ZnPd24
_chemical_formula_sum 'La4 Pr4 Zn1 Pd24'
_cell_volume 611.04557187
_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 0.25057269 0.25105093 0.75003617 1.0
La La1 1 0.25057269 0.75003617 0.25105093 1.0
La La2 1 0.25110401 0.74868931 0.74868931 1.0
La La3 1 0.74961640 0.25095320 0.25095320 1.0
Pr Pr4 1 0.25054299 0.24999672 0.24999672 1.0
Pr Pr5 1 0.75013420 0.75067040 0.75067040 1.0
Pr Pr6 1 0.74983657 0.74936603 0.24984941 1.0
Pr Pr7 1 0.74983657 0.24984941 0.74936603 1.0
Zn Zn8 1 0.99857639 0.99959429 0.99959429 1.0
Pd Pd9 1 0.26145611 0.50013895 0.00085176 1.0
Pd Pd10 1 0.73851082 0.50011716 0.99910205 1.0
Pd Pd11 1 0.00051016 0.26147055 0.50014674 1.0
Pd Pd12 1 0.50014017 0.26144762 0.99992343 1.0
Pd Pd13 1 0.99888227 0.73836757 0.50007327 1.0
Pd Pd14 1 0.50004724 0.73845514 0.99996528 1.0
Pd Pd15 1 0.50014017 0.99992343 0.26144762 1.0
Pd Pd16 1 0.26145611 0.00085176 0.50013895 1.0
Pd Pd17 1 0.50004724 0.99996528 0.73845514 1.0
Pd Pd18 1 0.73851082 0.99910205 0.50011716 1.0
Pd Pd19 1 0.00051016 0.50014674 0.26147055 1.0
Pd Pd20 1 0.99888227 0.50007327 0.73836757 1.0
Pd Pd21 1 0.25363946 0.49963068 0.49963068 1.0
Pd Pd22 1 0.74645246 0.50044658 0.50044658 1.0
Pd Pd23 1 0.49993841 0.25358240 0.50002789 1.0
Pd Pd24 1 0.50085053 0.74636936 0.50009464 1.0
Pd Pd25 1 0.49993841 0.50002789 0.25358240 1.0
Pd Pd26 1 0.50085053 0.50009464 0.74636936 1.0
Pd Pd27 1 0.29580228 0.00008252 0.00008252 1.0
Pd Pd28 1 0.70256412 0.99992552 0.99992552 1.0
Pd Pd29 1 0.00010069 0.29637707 0.00015160 1.0
Pd Pd30 1 0.99993720 0.70319830 0.99984745 1.0
Pd Pd31 1 0.00010069 0.00015160 0.29637707 1.0
Pd Pd32 1 0.99993720 0.99984745 0.70319830 1.0
