Th10Zn2Bi5Pb

High-Entropy Materials HEA

MP-ID: mp-3296450 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th10Zn2Bi5Pb

MP-ID

mp-3296450

Elements

Sites

Density

11.4993

g/cm³

Volume

534.77

Å³

Cell a

9.7012

Cell b

9.6973

Cell c

6.5647

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.53	8.4004	1.3	(1,0,-1,0)
10.53	8.4004	1.3	(1,-1,0,0)
10.54	8.3970	1.3	(0,1,-1,0)
21.15	4.2002	1.6	(2,0,-2,0)
27.17	3.2824	21.6	(0,0,0,2)
28.10	3.1754	8.2	(3,-1,-2,0)
28.11	3.1745	8.2	(2,1,-3,0)
28.11	3.1739	8.0	(1,2,-3,0)
29.21	3.0573	6.8	(1,0,-1,2)
29.21	3.0571	3.3	(0,1,-1,2)
31.29	2.8586	41.9	(3,-1,-2,1)
31.30	2.8579	42.1	(2,1,-3,1)
31.30	2.8575	21.2	(1,2,-3,1)
31.30	2.8575	21.2	(1,-3,2,1)
31.96	2.8001	40.3	(3,0,-3,0)
31.96	2.8001	40.3	(3,-3,0,0)
31.98	2.7990	40.1	(0,3,-3,0)
32.95	2.7185	50.5	(2,-1,-1,2)
32.95	2.7181	100.0	(1,1,-2,2)
34.68	2.5863	2.8	(2,0,-2,2)
34.69	2.5859	1.4	(0,2,-2,2)
39.62	2.2750	1.3	(4,-2,-2,1)
39.63	2.2742	2.7	(2,2,-4,1)
41.11	2.1959	4.4	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.57414

eV/atom

Energy/atom

-61.76138

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-61.7614

eV/atom

Volume/atom

29.71

Å³

c/a Ratio

0.6767

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

10.0017

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.928%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3590

smaller = more stable mixing

VEC

4.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.298

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296450

Reference Citation

The crystal structure and related material properties of Th10Zn2Bi5Pb were obtained from the Materials Project database (MP-ID: mp-3296450, 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_Th10Zn2Bi5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.70123921
_cell_length_b   9.69730436
_cell_length_c   6.56471710
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01341675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10Zn2Bi5Pb
_chemical_formula_sum   'Th10 Zn2 Bi5 Pb1'
_cell_volume   534.76891639
_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  0.33336957  0.66708761  0.99915037  1.0
  Th  Th1  1  0.66628396  0.33291239  0.50084963  1.0
  Th  Th2  1  0.66628396  0.33291239  0.99915037  1.0
  Th  Th3  1  0.33336957  0.66708761  0.50084963  1.0
  Th  Th4  1  0.26219244  0.00000000  0.25000000  1.0
  Th  Th5  1  0.26354055  0.26252720  0.75000000  1.0
  Th  Th6  1  0.00101335  0.73747280  0.75000000  1.0
  Th  Th7  1  0.00033726  0.26257564  0.25000000  1.0
  Th  Th8  1  0.73776362  0.73742436  0.25000000  1.0
  Th  Th9  1  0.73695032  1.00000000  0.75000000  1.0
  Zn  Zn10  1  0.99954522  0.00000000  0.99926815  1.0
  Zn  Zn11  1  0.99954522  0.00000000  0.50073185  1.0
  Bi  Bi12  1  0.61473831  0.00000000  0.25000000  1.0
  Bi  Bi13  1  0.61569100  0.61550963  0.75000000  1.0
  Bi  Bi14  1  0.00018037  0.38449037  0.75000000  1.0
  Bi  Bi15  1  0.00055698  0.61533817  0.25000000  1.0
  Bi  Bi16  1  0.38521880  0.38466183  0.25000000  1.0
  Pb  Pb17  1  0.38341652  0.00000000  0.75000000  1.0

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