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Te(BrN)2

Alexandria ALEX

Alex-ID: agm005850776 · Space group: C2/m (#12)

Basic Information

Formula
Te(BrN)2
Alex-ID
agm005850776
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
573.32
ų
Cell a
8.1346
Å
Cell b
11.3534
Å
Cell c
7.9017
Å
α angle
101.16
°
β angle
122.70
°
γ angle
69.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(BrN)2
Te
2.00 · 20.0%
Br
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.1832
eV/atom
Corrected total energy
-46.6168
eV
Raw total energy
-46.6168
eV

Electronic Structure

Indirect band gap
1.0628
eV
Direct band gap
1.0628
eV
DOS at Fermi level
-0.0208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2762_spg12

Decomposition

TeN4 TeBr4

Computed at

2023-08-04 05:27:53.316191

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005850776).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005850776
data_agm005850776
_cell_length_a     8.13460
_cell_length_b     11.35342
_cell_length_c     7.90169
_cell_angle_alpha  101.16099
_cell_angle_beta   122.70405
_cell_angle_gamma  69.00728
_cell_volume       573.31816
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Te1 Te 0.86039 0.27922 0.50000 1.00000
  Te2 Te 0.13961 0.72078 0.50000 1.00000
  Br1 Br 0.57747 0.42748 0.21487 1.00000
  Br2 Br 0.99505 0.42748 0.78513 1.00000
  Br3 Br 0.42253 0.57252 0.78513 1.00000
  Br4 Br 0.00495 0.57252 0.21487 1.00000
  N1 N 0.15663 1.00000 0.29670 1.00000
  N2 N 0.84337 0.00000 0.70330 1.00000
  N3 N 0.73164 1.00000 0.74363 1.00000
  N4 N 0.26836 0.00000 0.25637 1.00000
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