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TeBr3N

Alexandria ALEX

Alex-ID: agm005774073 · Space group: P-1 (#2)

Basic Information

Formula
TeBr3N
Alex-ID
agm005774073
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
402.82
ų
Cell a
7.4080
Å
Cell b
6.3549
Å
Cell c
15.4007
Å
α angle
123.80
°
β angle
136.64
°
γ angle
57.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeBr3N
Te
2.00 · 20.0%
Br
6.00 · 60.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.8052
eV/atom
Formation energy
0.5100
eV/atom
Corrected total energy
-27.1252
eV
Raw total energy
-27.1252
eV

Electronic Structure

Indirect band gap
0.9708
eV
Direct band gap
1.1867
eV
DOS at Fermi level
-0.0201
Total magnetisation
3.9906
μB

Additional Information

Prototype ID

ABC3_8352_spg2

Decomposition

TeN4 TeBr4

Computed at

2023-07-05 10:28:30.354060

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: agm005774073).

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 agm005774073
data_agm005774073
_cell_length_a     7.40796
_cell_length_b     6.35489
_cell_length_c     15.40074
_cell_angle_alpha  123.79852
_cell_angle_beta   136.63674
_cell_angle_gamma  57.70278
_cell_volume       402.81919
_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 0.98114 0.26270 0.54740 1.00000
  Te2 Te 0.38352 0.03786 0.50650 1.00000
  Br1 Br 0.07045 0.25765 0.32624 1.00000
  Br2 Br 0.29675 0.04099 0.72742 1.00000
  Br3 Br 0.90308 0.42318 0.92283 1.00000
  Br4 Br 0.54385 0.61411 0.36072 1.00000
  Br5 Br 0.46590 0.87637 0.13201 1.00000
  Br6 Br 0.82723 0.68665 0.69483 1.00000
  N1 N 0.67651 0.56229 0.11555 1.00000
  N2 N 0.69223 0.73732 0.93889 1.00000
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