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TlC2

Alexandria ALEX

Alex-ID: agm005480101 · Space group: C2/m (#12)

Basic Information

Formula
TlC2
Alex-ID
agm005480101
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.68
ų
Cell a
6.5652
Å
Cell b
6.5652
Å
Cell c
6.2824
Å
α angle
89.49
°
β angle
89.49
°
γ angle
23.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlC2
Tl
2.00 · 33.3%
C
4.00 · 66.7%

Energy & Stability

Energy above hull
0.9179
eV/atom
Formation energy
0.9179
eV/atom
Corrected total energy
-36.1207
eV
Raw total energy
-36.1207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
2.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3196_spg12

Decomposition

C Tl

Computed at

2023-03-19 08:02:02.998776

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: agm005480101).

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 agm005480101
data_agm005480101
_cell_length_a     6.56520
_cell_length_b     6.56520
_cell_length_c     6.28241
_cell_angle_alpha  89.48712
_cell_angle_beta   89.48712
_cell_angle_gamma  23.43267
_cell_volume       107.67824
_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 0.12766 0.12766 0.90467 1.00000
  Tl2 Tl 0.87234 0.87234 0.09533 1.00000
  C1 C 0.87307 0.87307 0.61761 1.00000
  C2 C 0.37267 0.37267 0.61708 1.00000
  C3 C 0.62733 0.62733 0.38292 1.00000
  C4 C 0.12693 0.12693 0.38239 1.00000
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