Th5Bi3Ir

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294730 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Th5Bi3Ir

MP-ID

mp-3294730

Elements

Sites

Density

12.2054

g/cm³

Volume

538.58

Å³

Cell a

9.6850

Cell b

9.6850

Cell c

6.6301

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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
10.55	8.3875	4.4	(1,0,-1,0)
18.32	4.8425	4.0	(2,-1,-1,0)
26.89	3.3150	9.4	(0,0,0,2)
28.15	3.1702	10.7	(3,-1,-2,0)
28.96	3.0830	2.7	(1,0,-1,2)
31.27	2.8600	31.4	(1,2,-3,1)
31.27	2.8600	62.8	(3,-1,-2,1)
32.01	2.7958	59.8	(3,0,-3,0)
32.74	2.7355	100.0	(2,-1,-1,2)
37.13	2.4213	3.0	(4,-2,-2,0)
39.32	2.2912	5.3	(3,-1,-2,2)
39.63	2.2743	6.9	(4,-2,-2,1)
41.12	2.1951	12.3	(4,-1,-3,1)
43.14	2.0969	4.2	(4,0,-4,0)
46.44	1.9553	27.8	(4,-2,-2,2)
49.31	1.8480	10.6	(5,-2,-3,1)
49.82	1.8303	14.7	(5,-1,-4,0)
50.33	1.8130	25.8	(3,-1,-2,3)
51.57	1.7721	6.6	(4,0,-4,2)
54.72	1.6775	2.5	(0,5,-5,0)
54.72	1.6775	5.1	(5,0,-5,0)
55.19	1.6642	1.1	(5,-2,-3,2)
55.43	1.6575	11.5	(0,0,0,4)
56.37	1.6323	2.5	(4,-2,-2,3)

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Energy Properties

Formation Energy/atom

-0.77040

eV/atom

Energy/atom

-66.90846

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-66.9085

eV/atom

Volume/atom

29.92

Å³

c/a Ratio

0.6846

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

2.0995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003900

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

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

4.4515

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.703%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3837

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.906

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Th-rich Multi-Component

Matrix Element

Th · 0.556

Related Tasks

Related computation task IDs (1)

aaahflwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294730

Reference Citation

The crystal structure and related material properties of Th5Bi3Ir were obtained from the Materials Project database (MP-ID: mp-3294730, 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_Th5Bi3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68501994
_cell_length_b   9.68502085
_cell_length_c   6.63007125
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5Bi3Ir
_chemical_formula_sum   'Th10 Bi6 Ir2'
_cell_volume   538.57962505
_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  0.66666700  0.33333300  0.00000000  1.0
  Th  Th1  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th2  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th3  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th4  1  0.75613488  0.75613488  0.75000000  1.0
  Th  Th5  1  0.24386512  0.00000000  0.75000000  1.0
  Th  Th6  1  0.00000000  0.24386512  0.75000000  1.0
  Th  Th7  1  0.24386512  0.24386512  0.25000000  1.0
  Th  Th8  1  0.75613488  0.00000000  0.25000000  1.0
  Th  Th9  1  1.00000000  0.75613488  0.25000000  1.0
  Bi  Bi10  1  0.39381558  0.39381558  0.75000000  1.0
  Bi  Bi11  1  0.60618442  0.00000000  0.75000000  1.0
  Bi  Bi12  1  0.00000000  0.60618442  0.75000000  1.0
  Bi  Bi13  1  0.60618442  0.60618442  0.25000000  1.0
  Bi  Bi14  1  0.39381558  0.00000000  0.25000000  1.0
  Bi  Bi15  1  1.00000000  0.39381558  0.25000000  1.0
  Ir  Ir16  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir17  1  0.00000000  0.00000000  0.50000000  1.0

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