Th10HgBi7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296688 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10HgBi7

MP-ID

mp-3296688

Elements

Sites

Density

11.9670

g/cm³

Volume

552.80

Å³

Cell a

9.8147

Cell b

9.8147

Cell c

6.6264

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
26.91	3.3132	7.3	(0,0,0,2)
27.77	3.2126	2.5	(3,-1,-2,0)
30.93	2.8908	46.8	(3,-1,-2,1)
31.58	2.8333	89.2	(3,0,-3,0)
32.61	2.7460	100.0	(2,-1,-1,2)
36.62	2.4537	1.2	(4,-2,-2,0)
39.05	2.3064	1.2	(3,-1,-2,2)
40.62	2.2211	15.2	(4,-1,-3,1)
41.96	2.1533	2.5	(3,0,-3,2)
42.54	2.1250	1.2	(4,-4,0,0)
46.03	1.9718	30.1	(4,-2,-2,2)
48.67	1.8707	1.7	(5,-2,-3,1)
48.67	1.8707	8.4	(5,-3,-2,1)
49.12	1.8548	3.6	(5,-1,-4,0)
50.12	1.8201	12.5	(3,-1,-2,3)
51.06	1.7887	2.6	(4,0,-4,2)
53.94	1.7000	1.3	(5,0,-5,0)
55.47	1.6566	9.4	(0,0,0,4)
56.24	1.6358	7.3	(6,-3,-3,0)
56.89	1.6185	7.4	(5,-1,-4,2)
56.89	1.6185	14.9	(5,-4,-1,2)
57.15	1.6118	1.9	(4,-1,-3,3)
57.15	1.6118	3.8	(4,-3,-1,3)
57.36	1.6063	2.2	(6,-2,-4,0)

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Energy Properties

Formation Energy/atom

-0.65358

eV/atom

Energy/atom

-66.96671

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-66.9667

eV/atom

Volume/atom

30.71

Å³

c/a Ratio

0.6752

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0638

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

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

0.8544

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1036

J/mol·K

Ω Parameter

12.9999

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.262%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3566

smaller = more stable mixing

VEC

3.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.765

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7777

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

Th-rich Multi-Component

Matrix Element

Th · 0.556

Related Tasks

Related computation task IDs (1)

aaahfots

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296688

Reference Citation

The crystal structure and related material properties of Th10HgBi7 were obtained from the Materials Project database (MP-ID: mp-3296688, 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_Th10HgBi7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81470494
_cell_length_b   9.81470442
_cell_length_c   6.62644114
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10HgBi7
_chemical_formula_sum   'Th10 Hg1 Bi7'
_cell_volume   552.79671845
_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  0.66666700  0.33333300  0.50000000  1.0
  Th  Th1  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th2  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th3  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th4  1  0.72063882  0.72063882  0.25820984  1.0
  Th  Th5  1  0.27936118  0.00000000  0.25820984  1.0
  Th  Th6  1  0.00000000  0.27936118  0.25820984  1.0
  Th  Th7  1  0.27936118  0.27936118  0.74179016  1.0
  Th  Th8  1  0.72063882  1.00000000  0.74179016  1.0
  Th  Th9  1  0.00000000  0.72063882  0.74179016  1.0
  Hg  Hg10  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi11  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi12  1  0.38080658  0.38080658  0.24838150  1.0
  Bi  Bi13  1  0.61919342  0.00000000  0.24838150  1.0
  Bi  Bi14  1  0.00000000  0.61919342  0.24838150  1.0
  Bi  Bi15  1  0.61919342  0.61919342  0.75161850  1.0
  Bi  Bi16  1  0.38080658  1.00000000  0.75161850  1.0
  Bi  Bi17  1  0.00000000  0.38080658  0.75161850  1.0

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