Tb5Zr3(P3Pd4)4
High-Entropy Materials HEAMP-ID: mp-3295629 · Space group: P-62m (#189)
Basic Information
Formula
Tb5Zr3(P3Pd4)4
MP-ID
mp-3295629
Elements
4
Sites
36
Density
8.8195
g/cm³
Volume
591.71
ų
Cell a
13.0921
Å
Cell b
13.0921
Å
Cell c
3.9862
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 15.63 | 5.6691 | 1.6 | (2,0,-2,0) |
| 23.66 | 3.7605 | 1.7 | (1,0,-1,1) |
| 26.17 | 3.4046 | 4.7 | (2,-1,-1,1) |
| 27.25 | 3.2730 | 15.0 | (4,-2,-2,0) |
| 30.63 | 2.9187 | 7.5 | (3,-1,-2,1) |
| 32.65 | 2.7426 | 5.7 | (3,0,-3,1) |
| 34.48 | 2.6011 | 2.6 | (5,-2,-3,0) |
| 34.48 | 2.6011 | 2.6 | (3,2,-5,0) |
| 35.49 | 2.5296 | 100.0 | (4,-2,-2,1) |
| 36.31 | 2.4742 | 7.4 | (5,-1,-4,0) |
| 36.31 | 2.4742 | 7.4 | (4,1,-5,0) |
| 36.39 | 2.4689 | 21.3 | (4,-1,-3,1) |
| 38.99 | 2.3100 | 3.5 | (4,0,-4,1) |
| 39.75 | 2.2676 | 4.2 | (5,0,-5,0) |
| 39.75 | 2.2676 | 2.1 | (0,5,-5,0) |
| 41.38 | 2.1820 | 2.2 | (6,-3,-3,0) |
| 41.38 | 2.1820 | 1.1 | (3,3,-6,0) |
| 42.17 | 2.1427 | 2.8 | (6,-2,-4,0) |
| 43.03 | 2.1022 | 4.8 | (5,-1,-4,1) |
| 44.49 | 2.0364 | 7.7 | (6,-1,-5,0) |
| 45.51 | 1.9931 | 21.1 | (0,0,0,2) |
| 46.05 | 1.9710 | 5.1 | (5,0,-5,1) |
| 47.50 | 1.9140 | 4.3 | (6,-3,-3,1) |
| 47.50 | 1.9140 | 2.1 | (3,3,-6,1) |
Energy Properties
Formation Energy/atom
-1.08731
eV/atom
Energy/atom
-20.52547
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5255
eV/atom
Volume/atom
16.44
ų
c/a Ratio
0.3045
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0031
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
Pd · 0.444
Element Family
4d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2079
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0422
J/mol·K
Ω Parameter
0.9600
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.279%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4230
smaller = more stable mixing
VEC
7.694
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.827
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295629
Reference Citation
The crystal structure and related material properties of Tb5Zr3(P3Pd4)4 were obtained from the Materials Project database (MP-ID: mp-3295629, 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_Tb5Zr3(P3Pd4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.09213945
_cell_length_b 13.09213858
_cell_length_c 3.98618050
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000468
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Zr3(P3Pd4)4
_chemical_formula_sum 'Tb5 Zr3 P12 Pd16'
_cell_volume 591.70983439
_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
Tb Tb0 1 0.18825267 0.18825267 0.50000000 1.0
Tb Tb1 1 0.81174733 1.00000000 0.50000000 1.0
Tb Tb2 1 1.00000000 0.81174733 0.50000000 1.0
Tb Tb3 1 0.33333300 0.66666700 0.00000000 1.0
Tb Tb4 1 0.66666700 0.33333300 0.00000000 1.0
Zr Zr5 1 0.55401656 0.55401656 0.00000000 1.0
Zr Zr6 1 0.44598344 0.00000000 0.00000000 1.0
Zr Zr7 1 0.00000000 0.44598344 0.00000000 1.0
P P8 1 0.82664722 0.82664722 0.00000000 1.0
P P9 1 0.17335278 1.00000000 0.00000000 1.0
P P10 1 1.00000000 0.17335278 0.00000000 1.0
P P11 1 0.16510553 0.48011271 0.50000000 1.0
P P12 1 0.51988729 0.68499382 0.50000000 1.0
P P13 1 0.31500618 0.83489447 0.50000000 1.0
P P14 1 0.68499382 0.51988729 0.50000000 1.0
P P15 1 0.83489447 0.31500618 0.50000000 1.0
P P16 1 0.48011271 0.16510553 0.50000000 1.0
P P17 1 0.35685663 0.35685663 0.00000000 1.0
P P18 1 0.64314337 0.00000000 0.00000000 1.0
P P19 1 0.00000000 0.64314337 0.00000000 1.0
Pd Pd20 1 0.72758727 0.72758727 0.50000000 1.0
Pd Pd21 1 0.27241273 1.00000000 0.50000000 1.0
Pd Pd22 1 1.00000000 0.27241273 0.50000000 1.0
Pd Pd23 1 0.18387875 0.37570567 0.00000000 1.0
Pd Pd24 1 0.62429433 0.80817308 0.00000000 1.0
Pd Pd25 1 0.19182692 0.81612125 0.00000000 1.0
Pd Pd26 1 0.80817308 0.62429433 0.00000000 1.0
Pd Pd27 1 0.81612125 0.19182692 0.00000000 1.0
Pd Pd28 1 0.37570567 0.18387875 0.00000000 1.0
Pd Pd29 1 0.35848937 0.49140547 0.50000000 1.0
Pd Pd30 1 0.50859453 0.86708390 0.50000000 1.0
Pd Pd31 1 0.13291610 0.64151063 0.50000000 1.0
Pd Pd32 1 0.86708390 0.50859453 0.50000000 1.0
Pd Pd33 1 0.64151063 0.13291610 0.50000000 1.0
Pd Pd34 1 0.49140547 0.35848937 0.50000000 1.0
Pd Pd35 1 0.00000000 0.00000000 0.00000000 1.0
