Zr10SiAgPb6
High-Entropy Materials HEAMP-ID: mp-3296676 · Space group: P-31m (#162)
Basic Information
Formula
Zr10SiAgPb6
MP-ID
mp-3296676
Elements
4
Sites
18
Density
9.5136
g/cm³
Volume
399.95
ų
Cell a
8.8076
Å
Cell b
8.8076
Å
Cell c
5.9533
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 |
|---|---|---|---|
| 11.60 | 7.6276 | 4.8 | (1,0,-1,0) |
| 18.91 | 4.6931 | 1.1 | (1,0,-1,1) |
| 20.16 | 4.4038 | 3.1 | (1,-2,1,0) |
| 20.16 | 4.4038 | 6.2 | (2,-1,-1,0) |
| 23.32 | 3.8138 | 9.2 | (2,0,-2,0) |
| 25.15 | 3.5404 | 48.2 | (2,-1,-1,1) |
| 27.78 | 3.2114 | 1.5 | (2,0,-2,1) |
| 30.02 | 2.9767 | 29.2 | (0,0,0,2) |
| 31.02 | 2.8830 | 5.1 | (3,-1,-2,0) |
| 34.57 | 2.5947 | 34.2 | (2,-3,1,1) |
| 34.57 | 2.5947 | 68.4 | (3,-1,-2,1) |
| 35.30 | 2.5425 | 100.0 | (3,0,-3,0) |
| 36.43 | 2.4661 | 37.5 | (1,-2,1,2) |
| 36.43 | 2.4661 | 75.1 | (2,-1,-1,2) |
| 38.36 | 2.3465 | 9.4 | (2,0,-2,2) |
| 42.74 | 2.1155 | 2.3 | (4,-3,-1,0) |
| 42.74 | 2.1155 | 2.3 | (4,-1,-3,0) |
| 43.84 | 2.0652 | 8.4 | (4,-2,-2,1) |
| 43.84 | 2.0652 | 4.2 | (2,2,-4,1) |
| 45.50 | 1.9934 | 23.1 | (4,-3,-1,1) |
| 45.50 | 1.9934 | 23.1 | (4,-1,-3,1) |
| 47.00 | 1.9333 | 12.9 | (3,0,-3,2) |
| 50.44 | 1.8092 | 8.6 | (2,-1,-1,3) |
| 51.63 | 1.7702 | 23.1 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.47330
eV/atom
Energy/atom
-33.54765
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.5477
eV/atom
Volume/atom
22.22
ų
c/a Ratio
0.6759
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.556
Element Family
4d-TM
Solute Fraction
0.444
Interstitial Fraction
0.056
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0139
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4296
J/mol·K
Ω Parameter
0.6642
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.500%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4612
smaller = more stable mixing
VEC
4.389
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.604
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7314
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296676
Reference Citation
The crystal structure and related material properties of Zr10SiAgPb6 were obtained from the Materials Project database (MP-ID: mp-3296676, 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_Zr10SiAgPb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80761296
_cell_length_b 8.80761355
_cell_length_c 5.95329716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000514
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr10SiAgPb6
_chemical_formula_sum 'Zr10 Si1 Ag1 Pb6'
_cell_volume 399.94902558
_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 0.66666700 0.33333300 0.50000000 1.0
Zr Zr1 1 0.33333300 0.66666700 0.50000000 1.0
Zr Zr2 1 0.33333300 0.66666700 0.00000000 1.0
Zr Zr3 1 0.66666700 0.33333300 0.00000000 1.0
Zr Zr4 1 0.73434421 0.73434421 0.23308419 1.0
Zr Zr5 1 0.26565579 1.00000000 0.23308419 1.0
Zr Zr6 1 1.00000000 0.26565579 0.23308419 1.0
Zr Zr7 1 0.26565579 0.26565579 0.76691581 1.0
Zr Zr8 1 0.73434421 0.00000000 0.76691581 1.0
Zr Zr9 1 0.00000000 0.73434421 0.76691581 1.0
Si Si10 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.38680405 0.38680405 0.25708854 1.0
Pb Pb13 1 0.61319595 1.00000000 0.25708854 1.0
Pb Pb14 1 1.00000000 0.61319595 0.25708854 1.0
Pb Pb15 1 0.61319595 0.61319595 0.74291146 1.0
Pb Pb16 1 0.38680405 0.00000000 0.74291146 1.0
Pb Pb17 1 0.00000000 0.38680405 0.74291146 1.0
