La5Tb3ZnPd24
高熵材料 HEAMP-ID: mp-3293212 · Space group: Cm (#8)
Basic Information
Formula
La5Tb3ZnPd24
MP-ID
mp-3293212
Elements
4
Sites
33
Density
10.5255
g/cm³
Volume
598.05
ų
Cell a
8.4300
Å
Cell b
8.4300
Å
Cell c
8.4160
Å
α Angle
89.83
°
β Angle
89.83
°
γ Angle
89.49
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 29.85 | 2.9936 | 1.5 | (2,2,0) |
| 29.96 | 2.9822 | 2.7 | (2,0,2) |
| 30.05 | 2.9736 | 2.5 | (2,0,-2) |
| 30.12 | 2.9672 | 1.2 | (2,-2,0) |
| 31.85 | 2.8099 | 1.5 | (3,0,0) |
| 36.77 | 2.4440 | 49.5 | (2,2,2) |
| 36.92 | 2.4346 | 49.8 | (2,2,-2) |
| 37.07 | 2.4250 | 100.0 | (2,-2,2) |
| 38.34 | 2.3476 | 1.0 | (3,2,0) |
| 42.92 | 2.1074 | 69.4 | (4,0,0) |
| 42.99 | 2.1040 | 34.6 | (0,0,4) |
| 44.10 | 2.0536 | 1.2 | (3,2,2) |
| 44.26 | 2.0466 | 1.0 | (3,2,-2) |
| 62.00 | 1.4968 | 10.1 | (4,4,0) |
| 62.26 | 1.4911 | 20.5 | (4,0,4) |
| 62.46 | 1.4868 | 20.9 | (4,0,-4) |
| 62.61 | 1.4836 | 10.7 | (4,-4,0) |
| 74.40 | 1.2750 | 10.2 | (6,2,2) |
| 74.59 | 1.2724 | 10.4 | (6,2,-2) |
| 74.60 | 1.2722 | 5.1 | (2,2,6) |
| 74.87 | 1.2682 | 10.8 | (6,-2,2) |
| 74.88 | 1.2682 | 5.3 | (2,2,-6) |
| 74.88 | 1.2681 | 10.7 | (2,-2,6) |
| 74.96 | 1.2669 | 10.9 | (6,-2,-2) |
Energy Properties
Formation Energy/atom
-0.86809
eV/atom
Energy/atom
-25.18217
eV/atom
Energy above Hull
0.0001
eV/atom
Uncorrected Energy
-25.1822
eV/atom
Volume/atom
18.12
ų
c/a Ratio
0.9984
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
0.8415
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.9960
J/mol·K
Ω Parameter
0.3864
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.895%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4714
smaller = more stable mixing
VEC
8.909
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.404
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6070
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293212
Reference Citation
The crystal structure and related material properties of La5Tb3ZnPd24 were obtained from the Materials Project database (MP-ID: mp-3293212, 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_La5Tb3ZnPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42995969
_cell_length_b 8.42995969
_cell_length_c 8.41604192
_cell_angle_alpha 89.83369859
_cell_angle_beta 89.83369859
_cell_angle_gamma 89.49206804
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Tb3ZnPd24
_chemical_formula_sum 'La5 Tb3 Zn1 Pd24'
_cell_volume 598.05096285
_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 0.74892054 0.24918496 0.74767337 1.0
La La1 1 0.25201964 0.25201964 0.75198564 1.0
La La2 1 0.25024152 0.75106963 0.25233976 1.0
La La3 1 0.24918496 0.74892054 0.74767337 1.0
La La4 1 0.75106963 0.25024152 0.25233976 1.0
Tb Tb5 1 0.25154885 0.25154885 0.24986674 1.0
Tb Tb6 1 0.74873335 0.74873335 0.75121622 1.0
Tb Tb7 1 0.74806875 0.74806875 0.24835605 1.0
Zn Zn8 1 0.00079258 0.00079258 0.99844941 1.0
Pd Pd9 1 0.26105983 0.50040726 0.00487428 1.0
Pd Pd10 1 0.73854657 0.50286325 0.99976494 1.0
Pd Pd11 1 0.00626388 0.26175682 0.49794811 1.0
Pd Pd12 1 0.50040726 0.26105983 0.00487428 1.0
Pd Pd13 1 0.98958291 0.73801291 0.49885797 1.0
Pd Pd14 1 0.50286325 0.73854657 0.99976494 1.0
Pd Pd15 1 0.50144890 0.00024176 0.26123595 1.0
Pd Pd16 1 0.26175682 0.00626388 0.49794811 1.0
Pd Pd17 1 0.50203475 0.99513187 0.73885362 1.0
Pd Pd18 1 0.73801291 0.98958291 0.49885797 1.0
Pd Pd19 1 0.00024176 0.50144890 0.26123595 1.0
Pd Pd20 1 0.99513187 0.50203475 0.73885362 1.0
Pd Pd21 1 0.25337707 0.49744043 0.49704240 1.0
Pd Pd22 1 0.74609798 0.50566392 0.49959582 1.0
Pd Pd23 1 0.49744043 0.25337707 0.49704240 1.0
Pd Pd24 1 0.50566392 0.74609798 0.49959582 1.0
Pd Pd25 1 0.50055219 0.50055219 0.25356798 1.0
Pd Pd26 1 0.50318055 0.50318055 0.74688478 1.0
Pd Pd27 1 0.29624070 0.00407826 0.00350834 1.0
Pd Pd28 1 0.70644818 0.99231521 0.99979241 1.0
Pd Pd29 1 0.00407826 0.29624070 0.00350834 1.0
Pd Pd30 1 0.99231521 0.70644818 0.99979241 1.0
Pd Pd31 1 0.00017367 0.00017367 0.29441916 1.0
Pd Pd32 1 0.99650431 0.99650431 0.70228208 1.0
