Se(Br3O)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079970 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Se(Br3O)2

MP-ID

mp-1079970

Elements

Sites

Density

4.1588

g/cm³

Volume

235.73

Å³

Cell a

6.9339

Cell b

6.9339

Cell c

6.9339

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
15.65	5.6615	7.4	(1,1,1)
18.09	4.9030	67.1	(1,1,0)
25.70	3.4670	2.9	(2,1,1)
30.23	2.9566	13.7	(2,2,1)
31.61	2.8308	100.0	(2,2,2)
36.66	2.4515	91.2	(2,2,0)
40.08	2.2497	12.8	(3,2,2)
41.17	2.1927	31.6	(3,2,1)
45.31	2.0016	1.7	(3,3,2)
48.22	1.8872	4.3	(3,3,3)
52.81	1.7335	60.3	(4,2,2)
55.43	1.6575	1.6	(4,3,2)
56.29	1.6343	15.9	(3,0,-1)
62.07	1.4954	1.7	(3,-1,-1)
62.86	1.4783	36.7	(4,4,2)
66.01	1.4154	19.9	(4,4,4)
68.31	1.3731	2.6	(4,3,0)
69.07	1.3599	7.7	(5,3,2)
74.30	1.2766	6.8	(5,4,2)
77.94	1.2258	9.2	(4,4,0)
80.11	1.1980	4.2	(5,5,3)
80.83	1.1892	9.1	(5,5,4)
85.82	1.1323	1.5	(6,4,3)
86.53	1.1248	14.8	(6,4,4)

Get direct link

Energy Properties

Formation Energy/atom

0.84196

eV/atom

Energy/atom

-1.73732

eV/atom

Energy above Hull

1.2354

eV/atom

Uncorrected Energy

-1.5847

eV/atom

Volume/atom

26.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0235

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.248%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2572

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.352

Family

Br-rich Multi-Component

Matrix Element

Br · 0.667

Related Tasks

Related computation task IDs (5)

aaadmwtj aaadrlgb aaadxeli aaaetwkc aaafsesp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079970

Reference Citation

The crystal structure and related material properties of Se(Br3O)2 were obtained from the Materials Project database (MP-ID: mp-1079970, 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_Se(Br3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93389475
_cell_length_b   6.93389475
_cell_length_c   6.93389475
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Se(Br3O)2
_chemical_formula_sum   'Se1 Br6 O2'
_cell_volume   235.73102160
_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
  Se  Se0  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br1  1  0.25934100  0.25934100  0.74065900  1.0
  Br  Br2  1  0.74065900  0.25934100  0.74065900  1.0
  Br  Br3  1  0.25934100  0.74065900  0.74065900  1.0
  Br  Br4  1  0.74065900  0.74065900  0.25934100  1.0
  Br  Br5  1  0.25934100  0.74065900  0.25934100  1.0
  Br  Br6  1  0.74065900  0.25934100  0.25934100  1.0
  O  O7  1  0.25000000  0.25000000  0.25000000  1.0
  O  O8  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link