Th10ZnBi7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296019 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10ZnBi7

MP-ID

mp-3296019

Elements

Sites

Density

11.6948

g/cm³

Volume

546.47

Å³

Cell a

9.7769

Cell b

9.7769

Cell c

6.6013

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
22.63	3.9286	1.5	(2,-1,-1,1)
24.99	3.5637	1.3	(2,0,-2,1)
27.01	3.3007	9.6	(0,0,0,2)
27.88	3.2003	6.6	(3,-1,-2,0)
29.04	3.0753	1.9	(1,0,-1,2)
31.06	2.8797	20.1	(2,1,-3,1)
31.06	2.8797	40.1	(3,-1,-2,1)
31.70	2.8224	86.8	(3,0,-3,0)
32.74	2.7355	100.0	(2,-1,-1,2)
40.78	2.2125	11.4	(4,-1,-3,1)
40.78	2.2125	5.7	(4,-3,-1,1)
42.13	2.1451	3.0	(3,0,-3,2)
42.72	2.1168	1.2	(4,0,-4,0)
46.22	1.9643	9.6	(2,2,-4,2)
46.22	1.9643	19.2	(4,-2,-2,2)
48.87	1.8635	12.9	(5,-2,-3,1)
49.32	1.8477	4.0	(5,-1,-4,0)
50.32	1.8132	15.1	(3,-1,-2,3)
51.27	1.7818	3.1	(4,0,-4,2)
51.27	1.7818	1.6	(4,-4,0,2)
55.70	1.6503	9.4	(0,0,0,4)
56.47	1.6295	3.8	(6,-3,-3,0)
56.47	1.6295	1.9	(3,-6,3,0)
57.13	1.6123	18.8	(5,-1,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.64422

eV/atom

Energy/atom

-64.70972

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-64.7097

eV/atom

Volume/atom

30.36

Å³

c/a Ratio

0.6752

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4490

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000820

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

13.2364

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.601%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3446

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

0.590

Family

Th-rich Multi-Component

Matrix Element

Th · 0.556

Related Tasks

Related computation task IDs (1)

aaahfntz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296019

Reference Citation

The crystal structure and related material properties of Th10ZnBi7 were obtained from the Materials Project database (MP-ID: mp-3296019, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Th10ZnBi7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.77693252
_cell_length_b   9.77693222
_cell_length_c   6.60129972
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999419
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10ZnBi7
_chemical_formula_sum   'Th10 Zn1 Bi7'
_cell_volume   546.46874882
_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  0.72598203  0.72598203  0.26639333  1.0
  Th  Th5  1  0.27401797  0.00000000  0.26639333  1.0
  Th  Th6  1  0.00000000  0.27401797  0.26639333  1.0
  Th  Th7  1  0.27401797  0.27401797  0.73360667  1.0
  Th  Th8  1  0.72598203  1.00000000  0.73360667  1.0
  Th  Th9  1  1.00000000  0.72598203  0.73360667  1.0
  Zn  Zn10  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi11  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi12  1  0.38270759  0.38270759  0.24506528  1.0
  Bi  Bi13  1  0.61729241  0.00000000  0.24506528  1.0
  Bi  Bi14  1  0.00000000  0.61729241  0.24506528  1.0
  Bi  Bi15  1  0.61729241  0.61729241  0.75493472  1.0
  Bi  Bi16  1  0.38270759  1.00000000  0.75493472  1.0
  Bi  Bi17  1  1.00000000  0.38270759  0.75493472  1.0

Get direct link