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Th8Tl6C

Alexandria ALEX

Alex-ID: agm072146876 · Space group: P-1 (#2)

Basic Information

Formula
Th8Tl6C
Alex-ID
agm072146876
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
440.91
ų
Cell a
6.3189
Å
Cell b
8.1307
Å
Cell c
9.3495
Å
α angle
69.97
°
β angle
84.98
°
γ angle
77.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Tl6C
Th
8.00 · 53.3%
Tl
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.1050
eV/atom
Corrected total energy
-84.3761
eV
Raw total energy
-84.3761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
14.1857
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

ThTl Th5Tl3C

Computed at

2024-10-05 15:17:17.141093

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: agm072146876).

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 agm072146876
data_agm072146876
_cell_length_a     6.31895
_cell_length_b     8.13069
_cell_length_c     9.34954
_cell_angle_alpha  69.96856
_cell_angle_beta   84.98337
_cell_angle_gamma  77.71685
_cell_volume       440.90907
_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
  Th1 Th 0.76834 0.95073 0.24496 1.00000
  Th2 Th 0.23166 0.04927 0.75504 1.00000
  Th3 Th 0.16407 0.25125 0.03578 1.00000
  Th4 Th 0.69722 0.24483 0.82697 1.00000
  Th5 Th 0.91460 0.44689 0.36149 1.00000
  Th6 Th 0.83593 0.74875 0.96422 1.00000
  Th7 Th 0.30278 0.75517 0.17303 1.00000
  Th8 Th 0.08540 0.55311 0.63851 1.00000
  Tl1 Tl 0.78791 0.98833 0.60249 1.00000
  Tl2 Tl 0.63355 0.37445 0.12828 1.00000
  Tl3 Tl 0.56860 0.67147 0.55021 1.00000
  Tl4 Tl 0.21209 0.01167 0.39751 1.00000
  Tl5 Tl 0.36645 0.62555 0.87172 1.00000
  Tl6 Tl 0.43140 0.32853 0.44979 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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