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TlSnN2

Alexandria ALEX

Alex-ID: agm005696582 · Space group: Cmcm (#63)

Basic Information

Formula
TlSnN2
Alex-ID
agm005696582
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
285.52
ų
Cell a
7.6889
Å
Cell b
4.9959
Å
Cell c
9.9473
Å
α angle
75.62
°
β angle
80.92
°
γ angle
50.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnN2
Tl
2.00 · 25.0%
Sn
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-44.5533
eV
Raw total energy
-44.5533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
1.7709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8954_spg2

Decomposition

TlN2 Tl2SnN2 SnN

Computed at

2023-07-14 17:43:38.238644

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: agm005696582).

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 agm005696582
data_agm005696582
_cell_length_a     7.68895
_cell_length_b     4.99585
_cell_length_c     9.94728
_cell_angle_alpha  75.61791
_cell_angle_beta   80.91520
_cell_angle_gamma  50.48058
_cell_volume       285.52031
_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 0.25004 0.67516 0.65117 1.00000
  Tl2 Tl 0.74996 0.32484 0.34883 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  N1 N 0.75165 0.90802 0.95916 1.00000
  N2 N 0.24835 0.09198 0.04084 1.00000
  N3 N 0.74892 0.13300 0.96050 1.00000
  N4 N 0.25108 0.86700 0.03950 1.00000
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