Th3Ga8BiOs3

High-Entropy Materials HEA

MP-ID: mp-3292066 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Th3Ga8BiOs3

MP-ID

mp-3292066

Elements

Sites

Density

11.8685

g/cm³

Volume

284.52

Å³

Cell a

6.5772

Cell b

6.5772

Cell c

6.5772

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
19.08	4.6507	3.8	(1,1,0)
27.12	3.2886	34.9	(2,0,0)
30.39	2.9414	17.6	(2,1,0)
33.37	2.6851	5.6	(2,1,1)
38.72	2.3254	100.0	(2,2,0)
41.17	2.1924	7.5	(2,2,1)
43.51	2.0799	5.4	(3,1,0)
47.91	1.8987	14.3	(2,2,2)
55.92	1.6443	13.7	(4,0,0)
57.80	1.5952	6.5	(3,2,2)
63.23	1.4707	25.0	(4,2,0)
64.98	1.4353	2.3	(4,2,1)
66.70	1.4023	3.2	(3,3,2)
70.09	1.3426	26.2	(4,2,2)
71.76	1.3154	1.8	(5,0,0)
73.41	1.2899	1.1	(5,1,0)
78.28	1.2214	4.3	(5,2,0)
79.88	1.2008	1.8	(5,2,1)
83.07	1.1627	7.8	(4,4,0)
86.23	1.1280	2.7	(5,3,0)
89.38	1.0962	16.0	(4,4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.55012

eV/atom

Energy/atom

-35.84519

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8452

eV/atom

Volume/atom

18.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0170

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.533

Element Family

PostTransition-Noble

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

15.8502

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.525%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2920

smaller = more stable mixing

VEC

3.933

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.780

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292066

Reference Citation

The crystal structure and related material properties of Th3Ga8BiOs3 were obtained from the Materials Project database (MP-ID: mp-3292066, 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_Th3Ga8BiOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57714609
_cell_length_b   6.57714609
_cell_length_c   6.57714609
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3Ga8BiOs3
_chemical_formula_sum   'Th3 Ga8 Bi1 Os3'
_cell_volume   284.51978114
_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  0.50000000  0.00000000  0.00000000  1.0
  Th  Th1  1  0.00000000  0.50000000  0.00000000  1.0
  Th  Th2  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.30038076  0.30038076  0.30038076  1.0
  Ga  Ga4  1  0.69961924  0.69961924  0.69961924  1.0
  Ga  Ga5  1  0.69961924  0.69961924  0.30038076  1.0
  Ga  Ga6  1  0.69961924  0.30038076  0.69961924  1.0
  Ga  Ga7  1  0.30038076  0.30038076  0.69961924  1.0
  Ga  Ga8  1  0.30038076  0.69961924  0.30038076  1.0
  Ga  Ga9  1  0.30038076  0.69961924  0.69961924  1.0
  Ga  Ga10  1  0.69961924  0.30038076  0.30038076  1.0
  Bi  Bi11  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os12  1  0.00000000  0.50000000  0.50000000  1.0
  Os  Os13  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os14  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link