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Tl4I3N2

Alexandria ALEX

Alex-ID: agm005650028 · Space group: C2/c (#15)

Basic Information

Formula
Tl4I3N2
Alex-ID
agm005650028
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
638.39
ų
Cell a
6.7040
Å
Cell b
9.2200
Å
Cell c
11.3372
Å
α angle
113.99
°
β angle
93.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4I3N2
Tl
8.00 · 44.4%
I
6.00 · 33.3%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.7066
eV/atom
Formation energy
0.1947
eV/atom
Corrected total energy
-56.5367
eV
Raw total energy
-56.5367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
5.4463
Total magnetisation
0.8566
μB

Additional Information

Prototype ID

A2B3C4_714_spg15

Decomposition

TlIN TlI Tl

Computed at

2023-07-01 01:37:25.810977

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: agm005650028).

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 agm005650028
data_agm005650028
_cell_length_a     6.70405
_cell_length_b     9.22002
_cell_length_c     11.33722
_cell_angle_alpha  113.99338
_cell_angle_beta   93.96065
_cell_angle_gamma  89.99925
_cell_volume       638.38607
_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 0.48210 0.71172 0.80565 1.00000
  Tl2 Tl 0.01790 0.90606 0.19434 1.00000
  Tl3 Tl 0.51790 0.28828 0.19435 1.00000
  Tl4 Tl 0.98210 0.09394 0.80566 1.00000
  Tl5 Tl 0.80250 0.68822 0.38596 1.00000
  Tl6 Tl 0.69749 0.30226 0.61403 1.00000
  Tl7 Tl 0.19750 0.31178 0.61404 1.00000
  Tl8 Tl 0.30251 0.69774 0.38597 1.00000
  I1 I 0.96694 0.67381 0.69514 1.00000
  I2 I 0.53306 0.97868 0.30486 1.00000
  I3 I 0.03306 0.32619 0.30486 1.00000
  I4 I 0.46694 0.02132 0.69514 1.00000
  I5 I 0.75000 0.49968 1.00000 1.00000
  I6 I 0.25000 0.50032 0.00000 1.00000
  N1 N 0.54738 0.56081 0.38165 1.00000
  N2 N 0.95263 0.17915 0.61835 1.00000
  N3 N 0.45262 0.43919 0.61835 1.00000
  N4 N 0.04737 0.82085 0.38165 1.00000
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