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Tl4Br4N3

Alexandria ALEX

Alex-ID: agm005705936 · Space group: Amm2 (#38)

Basic Information

Formula
Tl4Br4N3
Alex-ID
agm005705936
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
549.56
ų
Cell a
6.3297
Å
Cell b
8.3133
Å
Cell c
11.2812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Br4N3
Tl
4.00 · 36.4%
Br
4.00 · 36.4%
N
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3090
eV/atom
Formation energy
-0.4047
eV/atom
Corrected total energy
-44.4653
eV
Raw total energy
-44.4653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_225_spg38

Decomposition

TlBrN TlBr

Computed at

2023-06-30 00:43:21.844949

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: agm005705936).

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 agm005705936
data_agm005705936
_cell_length_a     6.32965
_cell_length_b     8.31327
_cell_length_c     11.28118
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  112.21242
_cell_volume       549.56377
_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
  Tl1 Tl 0.56594 0.13110 0.50000 1.00000
  Tl2 Tl 0.51692 0.03118 1.00000 1.00000
  Tl3 Tl 0.16461 0.32924 0.77134 1.00000
  Tl4 Tl 0.16461 0.32924 0.22866 1.00000
  Br1 Br 0.64083 0.28152 0.76539 1.00000
  Br2 Br 0.64083 0.28152 0.23461 1.00000
  Br3 Br 0.14021 0.28006 0.50000 1.00000
  Br4 Br 0.05935 0.11667 0.00000 1.00000
  N1 N 0.30299 0.60799 0.10530 1.00000
  N2 N 0.30299 0.60799 0.89470 1.00000
  N3 N 0.29921 0.60046 1.00000 1.00000
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