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Tl2C3

Alexandria ALEX

Alex-ID: agm010173618 · Space group: I-43d (#220)

Basic Information

Formula
Tl2C3
Alex-ID
agm010173618
Elements
2
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
389.61
ų
Cell a
7.9693
Å
Cell b
7.9693
Å
Cell c
7.9693
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2C3
Tl
8.00 · 40.0%
C
12.00 · 60.0%

Energy & Stability

Energy above hull
1.3214
eV/atom
Formation energy
1.3214
eV/atom
Corrected total energy
-103.1880
eV
Raw total energy
-103.1880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_119_spg220

Decomposition

C Tl

Computed at

2024-10-14 10:44:41.894199

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: agm010173618).

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 agm010173618
data_agm010173618
_cell_length_a     7.96926
_cell_length_b     7.96926
_cell_length_c     7.96926
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       389.61207
_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 0.00000 0.34778 0.50000 1.00000
  Tl2 Tl 0.15222 0.15222 0.15222 1.00000
  Tl3 Tl 0.50000 0.00000 0.34778 1.00000
  Tl4 Tl 0.34778 0.50000 0.00000 1.00000
  Tl5 Tl 0.00000 0.84778 0.50000 1.00000
  Tl6 Tl 0.65222 0.65222 0.65222 1.00000
  Tl7 Tl 0.84778 0.50000 0.00000 1.00000
  Tl8 Tl 0.50000 0.00000 0.84778 1.00000
  C1 C 0.94411 0.19411 0.75000 1.00000
  C2 C 0.55589 0.30589 0.25000 1.00000
  C3 C 0.75000 0.94411 0.19411 1.00000
  C4 C 0.25000 0.55589 0.30589 1.00000
  C5 C 0.30589 0.25000 0.55589 1.00000
  C6 C 0.19411 0.75000 0.94411 1.00000
  C7 C 0.25000 0.69411 0.44411 1.00000
  C8 C 0.75000 0.80589 0.05589 1.00000
  C9 C 0.69411 0.44411 0.25000 1.00000
  C10 C 0.80589 0.05589 0.75000 1.00000
  C11 C 0.05589 0.75000 0.80589 1.00000
  C12 C 0.44411 0.25000 0.69411 1.00000
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