Zr10CoPb6S

High-Entropy Materials HEA

MP-ID: mp-3296773 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10CoPb6S

MP-ID

mp-3296773

Elements

Sites

Density

9.5248

g/cm³

Volume

391.64

Å³

Cell a

8.7138

Cell b

8.7138

Cell c

5.9559

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.73	7.5464	5.9	(1,-1,0,0)
11.73	7.5463	11.8	(1,0,-1,0)
20.38	4.3569	12.3	(2,-1,-1,0)
20.38	4.3569	6.2	(1,1,-2,0)
23.58	3.7732	9.6	(2,-2,0,0)
23.58	3.7732	19.2	(2,0,-2,0)
25.33	3.5165	34.0	(2,-1,-1,-1)
25.33	3.5165	39.2	(2,-1,-1,1)
25.33	3.5164	19.6	(1,1,-2,-1)
25.33	3.5164	17.0	(1,1,-2,1)
30.01	2.9779	77.0	(0,0,0,2)
31.36	2.8523	10.1	(3,-2,-1,0)
31.36	2.8523	10.1	(3,-1,-2,0)
31.36	2.8522	10.1	(2,1,-3,0)
34.88	2.5725	52.3	(3,-2,-1,-1)
34.88	2.5725	47.9	(3,-2,-1,1)
34.88	2.5725	52.3	(3,-1,-2,-1)
34.88	2.5725	47.9	(3,-1,-2,1)
34.88	2.5725	47.9	(2,1,-3,-1)
34.88	2.5725	52.3	(2,1,-3,1)
35.69	2.5155	50.0	(3,-3,0,0)
35.69	2.5154	100.0	(3,0,-3,0)
36.55	2.4585	77.7	(2,-1,-1,-2)
36.55	2.4585	70.9	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.58646

eV/atom

Energy/atom

-33.16851

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.1685

eV/atom

Volume/atom

21.76

Å³

c/a Ratio

0.6835

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

0.000

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

0.4899

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4992

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.847

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfowz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296773

Reference Citation

The crystal structure and related material properties of Zr10CoPb6S were obtained from the Materials Project database (MP-ID: mp-3296773, 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_Zr10CoPb6S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71382001
_cell_length_b   8.71382003
_cell_length_c   5.95587555
_cell_angle_alpha   90.00001639
_cell_angle_beta   90.00001639
_cell_angle_gamma   120.00080322
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10CoPb6S
_chemical_formula_sum   'Zr10 Co1 Pb6 S1'
_cell_volume   391.64257909
_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  0.66666131  0.33333869  0.50000000  1.0
  Zr  Zr1  1  0.33333869  0.66666131  0.50000000  1.0
  Zr  Zr2  1  0.33333798  0.66666202  0.00000000  1.0
  Zr  Zr3  1  0.66666202  0.33333798  0.00000000  1.0
  Zr  Zr4  1  0.75519007  0.75519007  0.25737463  1.0
  Zr  Zr5  1  0.24480793  0.00000386  0.25737314  1.0
  Zr  Zr6  1  0.00000386  0.24480793  0.25737314  1.0
  Zr  Zr7  1  0.24480993  0.24480993  0.74262537  1.0
  Zr  Zr8  1  0.75519207  0.99999614  0.74262686  1.0
  Zr  Zr9  1  0.99999614  0.75519207  0.74262686  1.0
  Co  Co10  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb11  1  0.39665961  0.39665961  0.25053628  1.0
  Pb  Pb12  1  0.60334035  0.00000201  0.25053731  1.0
  Pb  Pb13  1  0.00000201  0.60334035  0.25053731  1.0
  Pb  Pb14  1  0.60334039  0.60334039  0.74946372  1.0
  Pb  Pb15  1  0.39665965  0.99999799  0.74946269  1.0
  Pb  Pb16  1  0.99999799  0.39665965  0.74946269  1.0
  S  S17  1  0.00000000  0.00000000  0.00000000  1.0

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