Nb(Br3N)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079379 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Nb(Br3N)2

MP-ID

mp-1079379

Elements

Sites

Density

3.3728

g/cm³

Volume

295.57

Å³

Cell a

7.4770

Cell b

7.4770

Cell c

7.4770

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
14.51	6.1049	47.2	(1,1,1)
16.77	5.2870	83.4	(1,1,0)
23.80	3.7385	1.7	(2,1,1)
27.99	3.1882	13.2	(2,2,1)
29.26	3.0525	94.9	(2,2,2)
33.91	2.6435	100.0	(2,2,0)
37.06	2.4259	1.6	(3,1,1)
38.06	2.3644	40.9	(3,2,1)
41.85	2.1584	1.2	(3,3,2)
44.52	2.0350	13.9	(2,2,-1)
48.71	1.8692	67.9	(4,2,2)
51.10	1.7873	10.4	(4,2,1)
51.88	1.7623	20.9	(4,1,1)
57.12	1.6125	1.7	(4,4,3)
57.84	1.5941	36.3	(4,4,2)
60.68	1.5262	22.5	(4,4,4)
62.75	1.4807	7.9	(5,2,2)
63.44	1.4664	10.1	(5,3,2)
68.11	1.3766	3.8	(5,4,4)
71.36	1.3218	10.2	(4,4,0)
73.91	1.2823	11.5	(5,5,4)
78.31	1.2210	3.2	(6,4,3)
78.93	1.2129	13.9	(6,2,2)
81.40	1.1822	28.2	(6,4,2)

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Energy Properties

Formation Energy/atom

0.57156

eV/atom

Energy/atom

-3.49505

eV/atom

Energy above Hull

1.4504

eV/atom

Uncorrected Energy

-3.4148

eV/atom

Volume/atom

32.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.1044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020650

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

0.2730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.987%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4349

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.840

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)

aaadnacq aaadsvul aaaetwfo aaaezuyk aaafcpsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079379

Reference Citation

The crystal structure and related material properties of Nb(Br3N)2 were obtained from the Materials Project database (MP-ID: mp-1079379, 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_Nb(Br3N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47695983
_cell_length_b   7.47695983
_cell_length_c   7.47695983
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb(Br3N)2
_chemical_formula_sum   'Nb1 Br6 N2'
_cell_volume   295.56985924
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br1  1  0.76011100  0.23988900  0.23988900  1.0
  Br  Br2  1  0.76011100  0.23988900  0.76011100  1.0
  Br  Br3  1  0.76011100  0.76011100  0.23988900  1.0
  Br  Br4  1  0.23988900  0.76011100  0.76011100  1.0
  Br  Br5  1  0.23988900  0.76011100  0.23988900  1.0
  Br  Br6  1  0.23988900  0.23988900  0.76011100  1.0
  N  N7  1  0.25000000  0.25000000  0.25000000  1.0
  N  N8  1  0.75000000  0.75000000  0.75000000  1.0

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