La2Tb6ZnPd24
高熵材料 HEAMP-ID: mp-3293759 · Space group: R-3m (#166)
Basic Information
Formula
La2Tb6ZnPd24
MP-ID
mp-3293759
Elements
4
Sites
33
Density
10.9862
g/cm³
Volume
582.05
ų
Cell a
8.3495
Å
Cell b
8.3495
Å
Cell c
8.3495
Å
α Angle
90.28
°
β Angle
89.72
°
γ Angle
89.72
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 21.28 | 4.1746 | 1.7 | (2,0,0) |
| 30.20 | 2.9592 | 3.4 | (2,2,0) |
| 30.35 | 2.9447 | 3.0 | (2,0,-2) |
| 32.16 | 2.7831 | 1.4 | (2,1,-2) |
| 37.24 | 2.4142 | 100.0 | (2,2,2) |
| 37.50 | 2.3985 | 33.6 | (2,-2,-2) |
| 38.80 | 2.3209 | 1.8 | (3,2,0) |
| 38.98 | 2.3104 | 1.5 | (3,0,-2) |
| 43.35 | 2.0873 | 69.6 | (4,0,0) |
| 44.70 | 2.0273 | 2.0 | (4,1,0) |
| 48.68 | 1.8706 | 1.1 | (4,2,0) |
| 48.88 | 1.8633 | 1.1 | (4,0,-2) |
| 51.22 | 1.7837 | 1.7 | (3,3,2) |
| 62.80 | 1.4796 | 20.6 | (4,4,0) |
| 63.15 | 1.4723 | 21.2 | (4,0,-4) |
| 71.34 | 1.3221 | 1.4 | (6,2,0) |
| 71.58 | 1.3182 | 1.1 | (6,0,-2) |
| 75.34 | 1.2615 | 10.5 | (6,2,2) |
| 75.50 | 1.2593 | 21.4 | (6,2,-2) |
| 75.82 | 1.2548 | 11.1 | (6,-2,-2) |
| 79.38 | 1.2071 | 9.6 | (4,4,4) |
| 80.01 | 1.1992 | 3.5 | (4,-4,-4) |
Energy Properties
Formation Energy/atom
-0.89448
eV/atom
Energy/atom
-25.34326
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.3433
eV/atom
Volume/atom
17.64
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
0.0006
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
0.8174
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7960
J/mol·K
Ω Parameter
0.8627
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.877%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4714
smaller = more stable mixing
VEC
9.455
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.542
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5896
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293759
Reference Citation
The crystal structure and related material properties of La2Tb6ZnPd24 were obtained from the Materials Project database (MP-ID: mp-3293759, 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_La2Tb6ZnPd24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34944770
_cell_length_b 8.34944770
_cell_length_c 8.34944770
_cell_angle_alpha 90.28052022
_cell_angle_beta 89.71947978
_cell_angle_gamma 89.71947978
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Tb6ZnPd24
_chemical_formula_sum 'La2 Tb6 Zn1 Pd24'
_cell_volume 582.04636203
_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 0.25122441 0.74877559 0.74877559 1.0
La La1 1 0.74877559 0.25122441 0.25122441 1.0
Tb Tb2 1 0.25246475 0.24973996 0.24973996 1.0
Tb Tb3 1 0.74753525 0.75026004 0.75026004 1.0
Tb Tb4 1 0.75026004 0.74753525 0.24973996 1.0
Tb Tb5 1 0.75026004 0.24973996 0.74753525 1.0
Tb Tb6 1 0.24973996 0.25246475 0.75026004 1.0
Tb Tb7 1 0.24973996 0.75026004 0.25246475 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.26104021 0.49890551 0.00503715 1.0
Pd Pd10 1 0.73895979 0.50109449 0.99496285 1.0
Pd Pd11 1 0.00503715 0.26104021 0.50109449 1.0
Pd Pd12 1 0.49890551 0.26104021 0.99496285 1.0
Pd Pd13 1 0.99496285 0.73895979 0.49890551 1.0
Pd Pd14 1 0.50109449 0.73895979 0.00503715 1.0
Pd Pd15 1 0.49890551 0.99496285 0.26104021 1.0
Pd Pd16 1 0.26104021 0.00503715 0.49890551 1.0
Pd Pd17 1 0.50109449 0.00503715 0.73895979 1.0
Pd Pd18 1 0.73895979 0.99496285 0.50109449 1.0
Pd Pd19 1 0.00503715 0.50109449 0.26104021 1.0
Pd Pd20 1 0.99496285 0.49890551 0.73895979 1.0
Pd Pd21 1 0.25328616 0.49710711 0.49710711 1.0
Pd Pd22 1 0.74671384 0.50289289 0.50289289 1.0
Pd Pd23 1 0.49710711 0.25328616 0.50289289 1.0
Pd Pd24 1 0.50289289 0.74671384 0.49710711 1.0
Pd Pd25 1 0.49710711 0.50289289 0.25328616 1.0
Pd Pd26 1 0.50289289 0.49710711 0.74671384 1.0
Pd Pd27 1 0.29429025 0.00377763 0.00377763 1.0
Pd Pd28 1 0.70570975 0.99622237 0.99622237 1.0
Pd Pd29 1 0.00377763 0.29429025 0.99622237 1.0
Pd Pd30 1 0.99622237 0.70570975 0.00377763 1.0
Pd Pd31 1 0.00377763 0.99622237 0.29429025 1.0
Pd Pd32 1 0.99622237 0.00377763 0.70570975 1.0
