Sm6HoFeBr12

High-Entropy Materials HEA

MP-ID: mp-3296515 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Sm6HoFeBr12

MP-ID

mp-3296515

Elements

Sites

Density

5.2184

g/cm³

Volume

662.44

Å³

Cell a

9.2477

Cell b

9.2477

Cell c

9.2477

α Angle

106.79

β Angle

106.79

γ Angle

106.79

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
10.94	8.0909	8.3	(1,0,0)
10.94	8.0909	4.2	(0,1,0)
11.92	7.4235	42.6	(1,0,-1)
16.20	5.4699	9.9	(1,1,-1)
20.16	4.4036	9.1	(2,0,-1)
20.72	4.2860	1.0	(2,-1,-1)
21.97	4.0454	4.9	(2,0,0)
23.97	3.7117	1.4	(2,0,-2)
25.07	3.5522	6.1	(2,1,-1)
26.42	3.3737	1.7	(2,-2,1)
26.42	3.3737	3.3	(2,1,-2)
28.39	3.1436	10.2	(2,1,0)
30.38	2.9419	100.0	(3,0,-1)
31.52	2.8381	5.7	(3,0,-2)
31.90	2.8058	2.0	(3,-1,-2)
32.74	2.7350	1.6	(2,-2,2)
34.96	2.5663	6.9	(3,-2,1)
34.96	2.5663	3.4	(3,1,-2)
35.18	2.5508	3.0	(2,1,1)
35.18	2.5508	1.5	(1,2,1)
35.41	2.5349	1.7	(3,1,-1)
35.97	2.4965	3.9	(3,-2,-2)
38.03	2.3663	1.5	(3,-3,1)
38.03	2.3663	3.1	(3,1,-3)

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Energy Properties

Formation Energy/atom

-1.79191

eV/atom

Energy/atom

-21.03185

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0319

eV/atom

Volume/atom

33.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8440

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfonb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296515

Reference Citation

The crystal structure and related material properties of Sm6HoFeBr12 were obtained from the Materials Project database (MP-ID: mp-3296515, 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_Sm6HoFeBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24765431
_cell_length_b   9.24765387
_cell_length_c   9.24765462
_cell_angle_alpha   106.78561601
_cell_angle_beta   106.78561281
_cell_angle_gamma   106.78561919
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm6HoFeBr12
_chemical_formula_sum   'Sm6 Ho1 Fe1 Br12'
_cell_volume   662.44243203
_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
  Sm  Sm0  1  0.80724825  0.52309812  0.60192212  1.0
  Sm  Sm1  1  0.39807788  0.19275175  0.47690188  1.0
  Sm  Sm2  1  0.47690188  0.39807788  0.19275175  1.0
  Sm  Sm3  1  0.60192212  0.80724825  0.52309812  1.0
  Sm  Sm4  1  0.52309812  0.60192212  0.80724825  1.0
  Sm  Sm5  1  0.19275175  0.47690188  0.39807788  1.0
  Ho  Ho6  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe7  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br8  1  0.67369837  0.97011983  0.88996385  1.0
  Br  Br9  1  0.72440988  0.17934063  0.57206417  1.0
  Br  Br10  1  0.88996385  0.67369837  0.97011983  1.0
  Br  Br11  1  0.27559012  0.82065937  0.42793583  1.0
  Br  Br12  1  0.17934063  0.57206417  0.72440988  1.0
  Br  Br13  1  0.02988017  0.11003615  0.32630163  1.0
  Br  Br14  1  0.57206417  0.72440988  0.17934063  1.0
  Br  Br15  1  0.11003615  0.32630163  0.02988017  1.0
  Br  Br16  1  0.82065937  0.42793583  0.27559012  1.0
  Br  Br17  1  0.42793583  0.27559012  0.82065937  1.0
  Br  Br18  1  0.97011983  0.88996385  0.67369837  1.0
  Br  Br19  1  0.32630163  0.02988017  0.11003615  1.0

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