Sn(Br3N)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080527 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sn(Br3N)2

MP-ID

mp-1080527

Elements

Sites

Density

3.5376

g/cm³

Volume

293.92

Å³

Cell a

7.4630

Cell b

7.4630

Cell c

7.4630

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
14.54	6.0935	38.5	(1,1,1)
16.80	5.2771	89.7	(1,1,0)
28.04	3.1822	23.1	(2,2,1)
29.31	3.0468	77.6	(2,2,2)
33.98	2.6386	100.0	(2,2,0)
37.13	2.4213	10.4	(3,2,2)
38.13	2.3600	47.6	(3,2,1)
44.61	2.0312	9.6	(3,3,3)
48.81	1.8658	69.8	(4,2,2)
51.21	1.7840	9.7	(4,3,2)
51.99	1.7590	25.0	(4,3,3)
57.24	1.6095	3.3	(4,4,3)
57.96	1.5911	30.2	(4,4,2)
60.80	1.5234	23.8	(4,4,4)
62.88	1.4779	5.4	(5,3,3)
63.57	1.4636	11.2	(5,3,2)
68.26	1.3741	5.7	(5,4,4)
71.51	1.3193	11.0	(4,4,0)
73.44	1.2894	1.3	(5,5,3)
74.07	1.2799	14.7	(5,5,4)
78.48	1.2187	3.4	(6,4,3)
79.10	1.2107	11.9	(6,4,4)
81.59	1.1800	31.3	(6,4,2)
83.44	1.1585	3.7	(6,5,4)

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Energy Properties

Formation Energy/atom

0.89150

eV/atom

Energy/atom

-2.49826

eV/atom

Energy above Hull

1.5123

eV/atom

Uncorrected Energy

-2.4180

eV/atom

Volume/atom

32.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4632

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021990

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

0.222

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

0.4345

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.807%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3222

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.017

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.432

Family

Interstitial Alloy

Matrix Element

Br · 0.667

Related Tasks

Related computation task IDs (5)

aaadarwy aaadnduk aaadrkgs aaaeualu aaafieiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080527

Reference Citation

The crystal structure and related material properties of Sn(Br3N)2 were obtained from the Materials Project database (MP-ID: mp-1080527, 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…

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Raw CIF Data

# generated using pymatgen
data_Sn(Br3N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46298457
_cell_length_b   7.46298457
_cell_length_c   7.46298457
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn(Br3N)2
_chemical_formula_sum   'Sn1 Br6 N2'
_cell_volume   293.91559758
_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
  Sn  Sn0  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br1  1  0.75099300  0.75099300  0.24900700  1.0
  Br  Br2  1  0.24900700  0.75099300  0.24900700  1.0
  Br  Br3  1  0.75099300  0.24900700  0.24900700  1.0
  Br  Br4  1  0.24900700  0.24900700  0.75099300  1.0
  Br  Br5  1  0.75099300  0.24900700  0.75099300  1.0
  Br  Br6  1  0.24900700  0.75099300  0.75099300  1.0
  N  N7  1  0.75000000  0.75000000  0.75000000  1.0
  N  N8  1  0.25000000  0.25000000  0.25000000  1.0

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