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Tl4I5N2

Alexandria ALEX

Alex-ID: agm005678918 · Space group: C2/m (#12)

Basic Information

Formula
Tl4I5N2
Alex-ID
agm005678918
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
487.52
ų
Cell a
6.0964
Å
Cell b
9.0157
Å
Cell c
15.4402
Å
α angle
142.60
°
β angle
101.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4I5N2
Tl
4.00 · 36.4%
I
5.00 · 45.5%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.4245
eV/atom
Corrected total energy
-37.7905
eV
Raw total energy
-37.7905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1003_spg12

Decomposition

IN4 TlI I

Computed at

2023-06-24 16:41:47.009273

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: agm005678918).

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 agm005678918
data_agm005678918
_cell_length_a     6.09643
_cell_length_b     9.01574
_cell_length_c     15.44019
_cell_angle_alpha  142.59579
_cell_angle_beta   101.38678
_cell_angle_gamma  89.99865
_cell_volume       487.51667
_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 0.69095 0.40792 0.38190 1.00000
  Tl2 Tl 0.07911 0.35005 0.15821 1.00000
  Tl3 Tl 0.30905 0.59208 0.61810 1.00000
  Tl4 Tl 0.92089 0.64995 0.84179 1.00000
  I1 I 0.10836 0.05235 0.21671 1.00000
  I2 I 0.89164 0.94765 0.78329 1.00000
  I3 I 0.25919 0.81914 0.51839 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.74081 0.18086 0.48161 1.00000
  N1 N 0.51940 0.50424 0.03881 1.00000
  N2 N 0.48060 0.49576 0.96119 1.00000
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