Navigation

HEAS Data Platform · Materials Science Database

Tl2Te4N3

Alexandria ALEX

Alex-ID: agm005671532 · Space group: Cccm (#66)

Basic Information

Formula
Tl2Te4N3
Alex-ID
agm005671532
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
524.08
ų
Cell a
9.8382
Å
Cell b
9.8382
Å
Cell c
5.7740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
69.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Te4N3
Tl
4.00 · 22.2%
Te
8.00 · 44.4%
N
6.00 · 33.3%

Energy & Stability

Energy above hull
0.8014
eV/atom
Formation energy
0.6056
eV/atom
Corrected total energy
-71.4134
eV
Raw total energy
-71.4134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
4.7258
Total magnetisation
1.0296
μB

Additional Information

Prototype ID

A2B3C4_1175_spg66

Decomposition

TlTeN2 Tl2Te3 Te

Computed at

2023-07-03 14:11:49.662465

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: agm005671532).

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 agm005671532
data_agm005671532
_cell_length_a     9.83820
_cell_length_b     9.83820
_cell_length_c     5.77402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  69.67838
_cell_volume       524.08287
_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 0.70054 0.45637 0.50000 1.00000
  Tl2 Tl 0.45637 0.70054 0.00000 1.00000
  Tl3 Tl 0.29946 0.54363 0.50000 1.00000
  Tl4 Tl 0.54363 0.29946 0.00000 1.00000
  Te1 Te 0.17368 0.94703 0.50000 1.00000
  Te2 Te 0.94703 0.17368 0.00000 1.00000
  Te3 Te 0.82632 0.05297 0.50000 1.00000
  Te4 Te 0.05297 0.82632 0.00000 1.00000
  Te5 Te 0.85312 0.52483 0.00000 1.00000
  Te6 Te 0.52483 0.85312 0.50000 1.00000
  Te7 Te 0.14688 0.47517 0.00000 1.00000
  Te8 Te 0.47517 0.14688 0.50000 1.00000
  N1 N 0.79805 0.20195 0.25000 1.00000
  N2 N 0.20195 0.79805 0.25000 1.00000
  N3 N 0.20195 0.79805 0.75000 1.00000
  N4 N 0.79805 0.20195 0.75000 1.00000
  N5 N 0.50000 0.50000 0.75000 1.00000
  N6 N 0.50000 0.50000 0.25000 1.00000
Get direct link