Th10ZnBiPb6

High-Entropy Materials HEA

MP-ID: mp-3292582 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Th10ZnBiPb6

MP-ID

mp-3292582

Elements

Sites

Density

11.6735

g/cm³

Volume

545.95

Å³

Cell a

9.7543

Cell b

9.7543

Cell c

6.6268

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
22.64	3.9279	1.5	(2,-1,-1,1)
25.00	3.5620	1.0	(2,-2,0,1)
26.91	3.3134	25.0	(0,0,0,2)
27.94	3.1930	6.1	(3,-2,-1,0)
27.95	3.1927	2.8	(3,-1,-2,0)
27.95	3.1927	2.8	(1,-3,2,0)
27.95	3.1921	5.7	(2,1,-3,0)
28.95	3.0846	1.0	(1,-1,0,-2)
28.95	3.0846	1.0	(1,-1,0,2)
28.95	3.0846	1.9	(1,0,-1,-2)
28.95	3.0845	1.9	(1,0,-1,2)
31.09	2.8765	19.0	(3,-2,-1,-1)
31.09	2.8765	15.9	(3,-2,-1,1)
31.09	2.8765	15.9	(2,-3,1,-1)
31.09	2.8763	18.8	(3,-1,-2,-1)
31.09	2.8762	32.6	(3,-1,-2,1)
31.10	2.8759	32.7	(2,1,-3,-1)
31.10	2.8758	19.2	(2,1,-3,1)
31.78	2.8160	72.8	(3,-3,0,0)
31.78	2.8154	72.2	(3,0,-3,0)
31.78	2.8154	72.2	(0,3,-3,0)
32.67	2.7408	100.0	(2,-1,-1,-2)
32.67	2.7407	69.7	(2,-1,-1,2)
32.68	2.7406	34.4	(1,1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.51000

eV/atom

Energy/atom

-63.83647

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-63.8365

eV/atom

Volume/atom

30.33

Å³

c/a Ratio

0.6794

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0488

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.556

Element Family

Actinide

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

16.7730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.263%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4765

smaller = more stable mixing

VEC

3.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.726

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292582

Reference Citation

The crystal structure and related material properties of Th10ZnBiPb6 were obtained from the Materials Project database (MP-ID: mp-3292582, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Th10ZnBiPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.75425169
_cell_length_b   9.75425108
_cell_length_c   6.62674597
_cell_angle_alpha   90.00152641
_cell_angle_beta   90.00152842
_cell_angle_gamma   120.01589868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10ZnBiPb6
_chemical_formula_sum   'Th10 Zn1 Bi1 Pb6'
_cell_volume   545.94544027
_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
  Th  Th0  1  0.66697131  0.33320913  0.50056149  1.0
  Th  Th1  1  0.33320913  0.66697131  0.50056149  1.0
  Th  Th2  1  0.33280766  0.66750393  0.99944606  1.0
  Th  Th3  1  0.66750393  0.33280766  0.99944606  1.0
  Th  Th4  1  0.72829395  0.72829395  0.26213762  1.0
  Th  Th5  1  0.27143458  0.99888710  0.26187583  1.0
  Th  Th6  1  0.99888710  0.27143458  0.26187583  1.0
  Th  Th7  1  0.27233392  0.27233392  0.73782136  1.0
  Th  Th8  1  0.72795290  0.00008101  0.73808542  1.0
  Th  Th9  1  0.00008101  0.72795290  0.73808542  1.0
  Zn  Zn10  1  0.00007909  0.00007909  0.50083414  1.0
  Bi  Bi11  1  0.38201410  0.38201410  0.24536803  1.0
  Pb  Pb12  1  0.00029754  0.00029754  0.99959350  1.0
  Pb  Pb13  1  0.61903382  0.99953209  0.24543069  1.0
  Pb  Pb14  1  0.99953209  0.61903382  0.24543069  1.0
  Pb  Pb15  1  0.61957051  0.61957051  0.75479086  1.0
  Pb  Pb16  1  0.38041631  0.99958004  0.75432776  1.0
  Pb  Pb17  1  0.99958004  0.38041631  0.75432776  1.0

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