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Tl3C2

Alexandria ALEX

Alex-ID: agm005505532 · Space group: Fdd2 (#43)

Basic Information

Formula
Tl3C2
Alex-ID
agm005505532
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
216.14
ų
Cell a
7.9407
Å
Cell b
6.8641
Å
Cell c
6.3058
Å
α angle
74.03
°
β angle
56.21
°
γ angle
49.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3C2
Tl
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
1.6182
eV/atom
Formation energy
1.6182
eV/atom
Corrected total energy
-34.9115
eV
Raw total energy
-34.9115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
4.6340
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3_572_spg43

Decomposition

C Tl

Computed at

2023-03-19 17:17:50.035626

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: agm005505532).

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 agm005505532
data_agm005505532
_cell_length_a     7.94067
_cell_length_b     6.86407
_cell_length_c     6.30578
_cell_angle_alpha  74.02551
_cell_angle_beta   56.20558
_cell_angle_gamma  49.76891
_cell_volume       216.13919
_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 0.64747 0.81408 0.18400 1.00000
  Tl2 Tl 0.35445 0.18400 0.81408 1.00000
  Tl3 Tl 0.06600 0.89555 0.60253 1.00000
  Tl4 Tl 0.43592 0.60253 0.89555 1.00000
  Tl5 Tl 0.07286 0.42714 0.42714 1.00000
  Tl6 Tl 0.82286 0.17714 0.17714 1.00000
  C1 C 0.61565 0.17620 0.89858 1.00000
  C2 C 0.30956 0.89858 0.17620 1.00000
  C3 C 0.35142 0.94044 0.63435 1.00000
  C4 C 0.07380 0.63435 0.94044 1.00000
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