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Tl6H4C

Alexandria ALEX

Alex-ID: agm071034576 · Space group: Im-3m (#229)

Basic Information

Formula
Tl6H4C
Alex-ID
agm071034576
Elements
3
Sites
11
Space group
Im-3m (#229)
Crystal system
cubic
Volume
255.28
ų
Cell a
6.9217
Å
Cell b
6.9217
Å
Cell c
6.9217
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6H4C
Tl
6.00 · 54.5%
H
4.00 · 36.4%
C
1.00 · 9.1%

Energy & Stability

Energy above hull
0.8628
eV/atom
Formation energy
0.6920
eV/atom
Corrected total energy
-28.7681
eV
Raw total energy
-28.7681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_94_spg8

Decomposition

H4C Tl

Computed at

2024-08-07 20:00:49.411020

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: agm071034576).

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 agm071034576
data_agm071034576
_cell_length_a     6.92170
_cell_length_b     6.92170
_cell_length_c     6.92170
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       255.27967
_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 0.30826 0.30826 0.00000 1.00000
  Tl2 Tl 0.69174 0.69174 0.00000 1.00000
  Tl3 Tl 0.00000 0.30826 0.30826 1.00000
  Tl4 Tl 0.00000 0.69174 0.69174 1.00000
  Tl5 Tl 0.30826 0.00000 0.30826 1.00000
  Tl6 Tl 0.69174 0.00000 0.69174 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.00000 0.00000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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