Th5GeBi2Pb

High-Entropy Materials HEA

MP-ID: mp-3296413 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th5GeBi2Pb

MP-ID

mp-3296413

Elements

Sites

Density

11.4799

g/cm³

Volume

537.51

Å³

Cell a

9.6925

Cell b

9.6925

Cell c

6.6125

α Angle

90.00

β Angle

90.00

γ Angle

120.09

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	8.3976	1.0	(1,-1,0,0)
10.55	8.3866	1.9	(1,0,-1,0)
21.19	4.1933	1.0	(2,0,-2,0)
26.97	3.3063	21.8	(0,0,0,2)
28.12	3.1734	9.1	(3,-2,-1,0)
28.14	3.1716	9.1	(3,-1,-2,0)
28.16	3.1686	8.7	(2,1,-3,0)
29.03	3.0764	3.4	(1,-1,0,2)
29.03	3.0759	6.8	(1,0,-1,2)
31.26	2.8610	45.7	(3,-2,-1,1)
31.28	2.8597	46.4	(3,-1,-2,1)
31.30	2.8575	46.3	(2,1,-3,1)
31.97	2.7992	36.5	(3,-3,0,0)
32.02	2.7955	72.3	(3,0,-3,0)
32.79	2.7312	100.0	(2,-1,-1,2)
32.81	2.7301	49.5	(1,1,-2,2)
34.53	2.5976	1.7	(2,-2,0,2)
34.55	2.5963	3.5	(2,0,-2,2)
37.10	2.4231	1.1	(4,-2,-2,0)
39.61	2.2752	3.0	(4,-2,-2,1)
39.66	2.2725	1.6	(2,2,-4,1)
41.09	2.1966	9.4	(4,-3,-1,1)
41.12	2.1950	9.2	(4,-1,-3,1)
41.15	2.1936	9.2	(3,1,-4,1)

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Energy Properties

Formation Energy/atom

-0.73360

eV/atom

Energy/atom

-62.34893

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-62.3489

eV/atom

Volume/atom

29.86

Å³

c/a Ratio

0.6822

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

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

10.8649

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4053

smaller = more stable mixing

VEC

3.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.317

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfojd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296413

Reference Citation

The crystal structure and related material properties of Th5GeBi2Pb were obtained from the Materials Project database (MP-ID: mp-3296413, 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_Th5GeBi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.69249342
_cell_length_b   9.69249358
_cell_length_c   6.61251569
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.08735307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5GeBi2Pb
_chemical_formula_sum   'Th10 Ge2 Bi4 Pb2'
_cell_volume   537.50861948
_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  0.66682683  0.33294956  0.50196326  1.0
  Th  Th1  1  0.33294956  0.66682683  0.50196326  1.0
  Th  Th2  1  0.33294956  0.66682683  0.99803674  1.0
  Th  Th3  1  0.66682683  0.33294956  0.99803674  1.0
  Th  Th4  1  0.74149555  0.74149555  0.25000000  1.0
  Th  Th5  1  0.25834808  0.99985359  0.25000000  1.0
  Th  Th6  1  0.99985359  0.25834808  0.25000000  1.0
  Th  Th7  1  0.25841811  0.25841811  0.75000000  1.0
  Th  Th8  1  0.74208721  0.00153719  0.75000000  1.0
  Th  Th9  1  0.00153719  0.74208721  0.75000000  1.0
  Ge  Ge10  1  0.99954176  0.99954176  0.49916459  1.0
  Ge  Ge11  1  0.99954176  0.99954176  0.00083541  1.0
  Bi  Bi12  1  0.38947102  0.38947102  0.25000000  1.0
  Bi  Bi13  1  0.60944229  0.00060545  0.25000000  1.0
  Bi  Bi14  1  0.00060545  0.60944229  0.25000000  1.0
  Bi  Bi15  1  0.61076151  0.61076151  0.75000000  1.0
  Pb  Pb16  1  0.38909468  0.00024902  0.75000000  1.0
  Pb  Pb17  1  0.00024902  0.38909468  0.75000000  1.0

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