Th5AlBi2Pb

High-Entropy Materials HEA

MP-ID: mp-3292627 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th5AlBi2Pb

MP-ID

mp-3292627

Elements

Sites

Density

11.1256

g/cm³

Volume

541.00

Å³

Cell a

9.7355

Cell b

9.7355

Cell c

6.5931

α Angle

90.00

β Angle

90.00

γ Angle

120.03

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
10.49	8.4326	4.3	(1,-1,0,0)
10.50	8.4284	8.5	(1,0,-1,0)
21.07	4.2163	1.6	(2,-2,0,0)
21.08	4.2142	3.4	(2,0,-2,0)
27.05	3.2966	26.0	(0,0,0,2)
28.00	3.1870	10.9	(3,-2,-1,0)
28.00	3.1863	10.6	(3,-1,-2,0)
28.01	3.1852	10.7	(2,1,-3,0)
29.08	3.0703	5.0	(1,-1,0,2)
29.09	3.0701	9.7	(1,0,-1,2)
31.17	2.8694	43.7	(3,-2,-1,1)
31.18	2.8689	22.0	(1,-3,2,1)
31.18	2.8689	22.0	(3,-1,-2,1)
31.19	2.8680	44.0	(2,1,-3,1)
31.84	2.8109	41.4	(3,-3,0,0)
31.85	2.8095	41.2	(0,3,-3,0)
31.85	2.8095	41.2	(3,0,-3,0)
32.81	2.7295	100.0	(2,-1,-1,2)
32.82	2.7291	49.7	(1,1,-2,2)
34.54	2.5970	2.4	(2,-2,0,2)
34.54	2.5965	4.8	(2,0,-2,2)
38.49	2.3387	1.0	(4,-3,-1,0)
39.47	2.2833	1.1	(2,-4,2,1)
39.47	2.2833	1.1	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.56633

eV/atom

Energy/atom

-61.38834

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-61.3883

eV/atom

Volume/atom

30.06

Å³

c/a Ratio

0.6772

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0411

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

23.6413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.420%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3852

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfitn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292627

Reference Citation

The crystal structure and related material properties of Th5AlBi2Pb were obtained from the Materials Project database (MP-ID: mp-3292627, 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_Th5AlBi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73549167
_cell_length_b   9.73549273
_cell_length_c   6.59313825
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.03266128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5AlBi2Pb
_chemical_formula_sum   'Th10 Al2 Bi4 Pb2'
_cell_volume   540.99794151
_cell_formula_units_Z   2
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  0.66653324  0.33269711  0.00194316  1.0
  Th  Th1  1  0.33269711  0.66653324  0.00194316  1.0
  Th  Th2  1  0.33269711  0.66653324  0.49805684  1.0
  Th  Th3  1  0.66653324  0.33269711  0.49805684  1.0
  Th  Th4  1  0.73750199  0.73750199  0.75000000  1.0
  Th  Th5  1  0.26291390  0.00049786  0.75000000  1.0
  Th  Th6  1  0.00049786  0.26291390  0.75000000  1.0
  Th  Th7  1  0.26746903  0.26746903  0.25000000  1.0
  Th  Th8  1  0.73279281  0.00084405  0.25000000  1.0
  Th  Th9  1  0.00084405  0.73279281  0.25000000  1.0
  Al  Al10  1  0.99999203  0.99999203  0.00667610  1.0
  Al  Al11  1  0.99999203  0.99999203  0.49332390  1.0
  Bi  Bi12  1  0.38649106  0.38649106  0.75000000  1.0
  Bi  Bi13  1  0.61324890  0.00043459  0.75000000  1.0
  Bi  Bi14  1  0.00043459  0.61324890  0.75000000  1.0
  Bi  Bi15  1  0.61642874  0.61642874  0.25000000  1.0
  Pb  Pb16  1  0.38269759  0.00023570  0.25000000  1.0
  Pb  Pb17  1  0.00023570  0.38269759  0.25000000  1.0

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