Cu(BrN3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079457 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cu(BrN3)2

MP-ID

mp-1079457

Elements

Sites

Density

3.8912

g/cm³

Volume

131.18

Å³

Cell a

5.7033

Cell b

5.7033

Cell c

5.7033

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 17)

2θ	d (Å)	I	hkl
22.04	4.0328	4.1	(1,1,0)
31.37	2.8516	100.0	(2,1,1)
36.96	2.4319	8.8	(2,2,1)
38.67	2.3284	9.0	(2,2,2)
44.96	2.0164	21.0	(2,2,0)
49.24	1.8504	9.3	(3,1,1)
50.61	1.8035	8.1	(3,2,1)
55.84	1.6464	25.3	(3,3,2)
59.56	1.5522	3.8	(3,2,0)
65.46	1.4258	9.3	(4,2,2)
68.87	1.3633	3.5	(4,2,1)
69.99	1.3443	6.0	(4,3,3)
74.39	1.2753	17.9	(4,3,1)
77.62	1.2300	2.4	(4,4,3)
78.69	1.2159	2.1	(4,4,2)
82.94	1.1642	2.3	(4,4,4)
87.14	1.1185	1.2	(5,3,2)

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Energy Properties

Formation Energy/atom

2.25763

eV/atom

Energy/atom

-4.12045

eV/atom

Energy above Hull

2.4817

eV/atom

Uncorrected Energy

-3.8798

eV/atom

Volume/atom

14.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9944

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

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

0.1457

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3535

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.206

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.379

Family

Interstitial Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (5)

aaadmikc aaadswcq aaaefqdq aaaeumzf aaafsqyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079457

Reference Citation

The crystal structure and related material properties of Cu(BrN3)2 were obtained from the Materials Project database (MP-ID: mp-1079457, 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_Cu(BrN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70327298
_cell_length_b   5.70327298
_cell_length_c   5.70327298
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(BrN3)2
_chemical_formula_sum   'Cu1 Br2 N6'
_cell_volume   131.17693511
_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
  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br1  1  0.75000000  0.75000000  0.75000000  1.0
  Br  Br2  1  0.25000000  0.25000000  0.25000000  1.0
  N  N3  1  0.65109500  0.65109500  0.34890500  1.0
  N  N4  1  0.34890500  0.65109500  0.34890500  1.0
  N  N5  1  0.65109500  0.34890500  0.34890500  1.0
  N  N6  1  0.34890500  0.34890500  0.65109500  1.0
  N  N7  1  0.65109500  0.34890500  0.65109500  1.0
  N  N8  1  0.34890500  0.65109500  0.65109500  1.0

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