Th6FeBr15

High-Entropy Materials HEA

MP-ID: mp-649213 · Space group: Im-3m (#229)

Materials Project API

Basic Information

Formula

Th6FeBr15

MP-ID

mp-649213

Elements

Sites

Density

5.6290

g/cm³

Volume

780.75

Å³

Cell a

10.0472

Cell b

10.0472

Cell c

10.0472

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
10.78	8.2035	100.0	(1,0,-1)
15.27	5.8008	19.0	(1,1,-1)
18.74	4.7363	39.9	(2,-1,-1)
21.67	4.1018	19.9	(2,0,-2)
24.26	3.6687	19.6	(2,1,-2)
28.79	3.1006	54.6	(3,-1,-2)
30.83	2.9004	90.7	(2,2,-2)
30.83	2.9004	45.3	(2,-2,-2)
32.75	2.7345	16.6	(3,0,-3)
34.58	2.5942	9.9	(3,1,-3)
36.32	2.4735	24.3	(4,-1,-2)
38.00	2.3682	10.4	(4,-2,-2)
39.61	2.2752	19.4	(3,2,-3)
39.61	2.2752	4.6	(3,-2,-3)
42.69	2.1181	2.6	(3,2,-4)
42.69	2.1181	1.3	(4,-2,-3)
44.16	2.0509	99.6	(4,0,-4)
45.59	1.9896	5.2	(4,1,-4)
45.59	1.9896	2.6	(5,-2,-2)
46.99	1.9336	2.2	(3,3,-3)
46.99	1.9336	3.1	(5,-1,-3)
48.36	1.8820	6.8	(3,3,-4)
48.36	1.8820	3.4	(5,-2,-3)
49.70	1.8344	3.9	(4,2,-4)

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Energy Properties

Formation Energy/atom

-1.93380

eV/atom

Energy/atom

-5.45687

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5017

eV/atom

Volume/atom

35.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9961

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.001280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.682

Element Family

Metalloid-Nonmetal

Solute Fraction

0.318

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7560

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2852

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.566%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7453

smaller = more stable mixing

VEC

4.318

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6881

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabooyr aaadvvim aaaevniy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-649213

Reference Citation

The crystal structure and related material properties of Th6FeBr15 were obtained from the Materials Project database (MP-ID: mp-649213, 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_Th6FeBr15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04719683
_cell_length_b   10.04719683
_cell_length_c   10.04719683
_cell_angle_alpha   109.47123023
_cell_angle_beta   109.47121584
_cell_angle_gamma   109.47121584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th6FeBr15
_chemical_formula_sum   'Th6 Fe1 Br15'
_cell_volume   780.75152462
_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  0.23851695  -0.00000000  0.23851695  1.0
  Th  Th1  1  0.23851695  0.23851695  -0.00000000  1.0
  Th  Th2  1  0.76148305  0.00000000  0.76148305  1.0
  Th  Th3  1  -0.00000000  0.23851695  0.23851695  1.0
  Th  Th4  1  0.00000000  0.76148305  0.76148305  1.0
  Th  Th5  1  0.76148305  0.76148305  0.00000000  1.0
  Fe  Fe6  1  -0.00000000  -0.00000000  0.00000000  1.0
  Br  Br7  1  0.00000000  0.74752621  0.25247379  1.0
  Br  Br8  1  0.25247379  0.74752621  0.00000000  1.0
  Br  Br9  1  0.49505242  0.74752621  0.74752621  1.0
  Br  Br10  1  -0.00000000  0.25247379  0.74752621  1.0
  Br  Br11  1  0.74752621  1.00000000  0.25247379  1.0
  Br  Br12  1  0.25247379  0.50494758  0.25247379  1.0
  Br  Br13  1  0.74752621  0.25247379  1.00000000  1.0
  Br  Br14  1  0.50000000  0.50000000  0.00000000  1.0
  Br  Br15  1  0.25247379  0.25247379  0.50494758  1.0
  Br  Br16  1  0.74752621  0.49505242  0.74752621  1.0
  Br  Br17  1  0.74752621  0.74752621  0.49505242  1.0
  Br  Br18  1  0.50494758  0.25247379  0.25247379  1.0
  Br  Br19  1  0.25247379  0.00000000  0.74752621  1.0
  Br  Br20  1  -0.00000000  0.50000000  0.50000000  1.0
  Br  Br21  1  0.50000000  -0.00000000  0.50000000  1.0

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