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Tl4N3Cl4

Alexandria ALEX

Alex-ID: agm005706279 · Space group: Amm2 (#38)

Basic Information

Formula
Tl4N3Cl4
Alex-ID
agm005706279
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
337.93
ų
Cell a
5.9881
Å
Cell b
5.8135
Å
Cell c
11.3250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4N3Cl4
Tl
4.00 · 36.4%
N
3.00 · 27.3%
Cl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3259
eV/atom
Formation energy
-0.7179
eV/atom
Corrected total energy
-46.2349
eV
Raw total energy
-46.2349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_226_spg38

Decomposition

TlNCl TlCl

Computed at

2023-06-29 23:58:19.723086

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: agm005706279).

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 agm005706279
data_agm005706279
_cell_length_a     5.98807
_cell_length_b     5.81345
_cell_length_c     11.32499
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  120.99804
_cell_volume       337.93495
_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 0.48628 0.97254 0.50000 1.00000
  Tl2 Tl 0.67777 0.35553 1.00000 1.00000
  Tl3 Tl 0.11441 0.22883 0.76060 1.00000
  Tl4 Tl 0.11441 0.22883 0.23940 1.00000
  N1 N 0.32898 0.65796 0.10499 1.00000
  N2 N 0.32898 0.65796 0.89501 1.00000
  N3 N 0.32491 0.64983 0.00000 1.00000
  Cl1 Cl 0.66165 0.32330 0.72123 1.00000
  Cl2 Cl 0.66165 0.32330 0.27877 1.00000
  Cl3 Cl 0.09884 0.19766 0.50000 1.00000
  Cl4 Cl 0.00062 0.00123 1.00000 1.00000
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