Te(Br3N)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079732 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Te(Br3N)2

MP-ID

mp-1079732

Elements

Sites

Density

3.3390

g/cm³

Volume

315.81

Å³

Cell a

7.6439

Cell b

7.6439

Cell c

7.6439

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
14.19	6.2412	63.1	(1,1,1)
16.40	5.4051	93.8	(1,1,0)
27.36	3.2594	20.8	(2,2,1)
28.61	3.1206	75.6	(2,2,2)
33.15	2.7025	100.0	(2,2,0)
36.22	2.4800	3.8	(3,2,2)
37.20	2.4172	47.1	(3,2,1)
43.50	2.0804	18.2	(3,3,3)
47.58	1.9110	68.7	(4,2,2)
49.91	1.8272	14.8	(4,3,2)
50.67	1.8017	24.4	(4,3,3)
55.76	1.6485	2.8	(4,4,3)
56.46	1.6297	28.7	(4,4,2)
59.22	1.5603	22.9	(4,4,4)
61.23	1.5137	10.3	(5,3,3)
61.90	1.4991	11.8	(5,3,2)
66.43	1.4074	5.2	(5,4,4)
69.57	1.3513	10.4	(4,4,0)
72.04	1.3109	13.4	(5,5,4)
76.28	1.2482	4.5	(5,5,5)
76.88	1.2400	10.8	(6,4,4)
79.26	1.2086	28.4	(6,4,2)
81.04	1.1866	4.9	(6,5,4)
81.63	1.1795	8.5	(6,5,3)

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Energy Properties

Formation Energy/atom

1.00272

eV/atom

Energy/atom

-2.29078

eV/atom

Energy above Hull

1.4542

eV/atom

Uncorrected Energy

-2.2106

eV/atom

Volume/atom

35.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0812

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019260

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.082%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2785

smaller = more stable mixing

VEC

4.889

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

0.405

Family

Interstitial Alloy

Matrix Element

Br · 0.667

Related Tasks

Related computation task IDs (5)

aaadmywr aaadsruq aaadzbmw aaaetzhn aaafieps

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079732

Reference Citation

The crystal structure and related material properties of Te(Br3N)2 were obtained from the Materials Project database (MP-ID: mp-1079732, 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_Te(Br3N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64389360
_cell_length_b   7.64389360
_cell_length_c   7.64389360
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te(Br3N)2
_chemical_formula_sum   'Te1 Br6 N2'
_cell_volume   315.81219925
_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
  Te  Te0  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br1  1  0.76053200  0.76053200  0.23946800  1.0
  Br  Br2  1  0.23946800  0.76053200  0.23946800  1.0
  Br  Br3  1  0.76053200  0.23946800  0.23946800  1.0
  Br  Br4  1  0.23946800  0.23946800  0.76053200  1.0
  Br  Br5  1  0.76053200  0.23946800  0.76053200  1.0
  Br  Br6  1  0.23946800  0.76053200  0.76053200  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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