Basic Information
Formula
Zr10PdPb7
MP-ID
mp-3294213
Elements
3
Sites
18
Density
9.9886
g/cm³
Volume
410.47
ų
Cell a
8.8789
Å
Cell b
8.8789
Å
Cell c
6.0121
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 18.74 | 4.7363 | 1.4 | (1,0,-1,1) |
| 23.13 | 3.8447 | 14.7 | (2,0,-2,0) |
| 24.93 | 3.5713 | 32.1 | (2,-1,-1,1) |
| 27.54 | 3.2390 | 1.2 | (2,0,-2,1) |
| 29.72 | 3.0061 | 15.1 | (0,0,0,2) |
| 31.97 | 2.7997 | 2.5 | (1,0,-1,2) |
| 34.27 | 2.6166 | 64.4 | (3,-1,-2,1) |
| 35.01 | 2.5631 | 29.6 | (3,0,-3,0) |
| 35.01 | 2.5631 | 59.2 | (3,-3,0,0) |
| 36.08 | 2.4891 | 100.0 | (2,-1,-1,2) |
| 38.00 | 2.3681 | 1.9 | (2,0,-2,2) |
| 43.30 | 2.0895 | 4.4 | (3,-1,-2,2) |
| 43.46 | 2.0823 | 7.5 | (4,-2,-2,1) |
| 45.11 | 2.0099 | 31.8 | (4,-1,-3,1) |
| 46.57 | 1.9504 | 6.2 | (3,0,-3,2) |
| 49.93 | 1.8266 | 5.6 | (2,-1,-1,3) |
| 51.15 | 1.7857 | 23.2 | (4,-2,-2,2) |
| 51.83 | 1.7641 | 5.2 | (5,-2,-3,0) |
| 52.62 | 1.7394 | 1.7 | (4,-1,-3,2) |
| 52.62 | 1.7394 | 3.5 | (4,-3,-1,2) |
| 54.19 | 1.6927 | 1.1 | (3,2,-5,1) |
| 54.19 | 1.6927 | 5.7 | (5,-2,-3,1) |
| 54.70 | 1.6780 | 1.7 | (5,-1,-4,0) |
| 55.71 | 1.6498 | 15.7 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.43546
eV/atom
Energy/atom
-36.23848
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.2385
eV/atom
Volume/atom
22.80
ų
c/a Ratio
0.6771
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.556
Element Family
4d-TM
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8544
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1036
J/mol·K
Ω Parameter
0.6570
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.958%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4897
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.405
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7777
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294213
Reference Citation
The crystal structure and related material properties of Zr10PdPb7 were obtained from the Materials Project database (MP-ID: mp-3294213, 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_Zr10PdPb7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87890968
_cell_length_b 8.87890904
_cell_length_c 6.01212524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999504
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr10PdPb7
_chemical_formula_sum 'Zr10 Pd1 Pb7'
_cell_volume 410.46668827
_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
Zr Zr0 1 0.66666600 0.33333300 0.00000000 1.0
Zr Zr1 1 0.33333300 0.66666600 0.00000000 1.0
Zr Zr2 1 0.27251873 0.00000000 0.23962657 1.0
Zr Zr3 1 0.00000000 0.27251873 0.23962657 1.0
Zr Zr4 1 0.72748127 0.72748127 0.23962657 1.0
Zr Zr5 1 0.66666600 0.33333300 0.50000000 1.0
Zr Zr6 1 0.33333300 0.66666600 0.50000000 1.0
Zr Zr7 1 0.72748227 1.00000000 0.76037443 1.0
Zr Zr8 1 0.27251773 0.27251873 0.76037443 1.0
Zr Zr9 1 1.00000000 0.72748127 0.76037443 1.0
Pd Pd10 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb11 1 0.61485937 0.00000000 0.25301426 1.0
Pb Pb12 1 0.38514063 0.38514163 0.25301426 1.0
Pb Pb13 1 0.00000000 0.61485937 0.25301426 1.0
Pb Pb14 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.38514163 1.00000000 0.74698674 1.0
Pb Pb16 1 1.00000000 0.38514163 0.74698674 1.0
Pb Pb17 1 0.61485937 0.61485937 0.74698674 1.0
