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TlGa(Co3S)2

Alexandria ALEX

Alex-ID: agm013428906 · Space group: P-1 (#2)

Basic Information

Formula
TlGa(Co3S)2
Alex-ID
agm013428906
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
144.38
ų
Cell a
4.0333
Å
Cell b
4.2526
Å
Cell c
9.1414
Å
α angle
87.85
°
β angle
107.19
°
γ angle
105.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGa(Co3S)2
Tl
1.00 · 10.0%
Ga
1.00 · 10.0%
Co
6.00 · 60.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2430
eV/atom
Formation energy
-0.1458
eV/atom
Corrected total energy
-57.8512
eV
Raw total energy
-56.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
10.7829
Total magnetisation
5.5135
μB

Additional Information

Prototype ID

ABC2D6_1485_spg12

Decomposition

Tl2S GaCo Co9S8 Co

Computed at

2024-06-01 20:44:42.365283

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: agm013428906).

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 agm013428906
data_agm013428906
_cell_length_a     4.03325
_cell_length_b     4.25259
_cell_length_c     9.14137
_cell_angle_alpha  87.84734
_cell_angle_beta   107.18737
_cell_angle_gamma  105.24823
_cell_volume       144.37846
_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 0.22540 0.21298 0.03291 1.00000
  Ga1 Ga 0.72542 0.21272 0.53275 1.00000
  Co1 Co 0.40171 0.88736 0.29710 1.00000
  Co2 Co 0.47429 0.62853 0.58212 1.00000
  Co3 Co 0.40598 0.11407 0.73376 1.00000
  Co4 Co 0.04586 0.31138 0.33214 1.00000
  Co5 Co 0.97731 0.79705 0.48370 1.00000
  Co6 Co 0.04979 0.53802 0.76853 1.00000
  S1 S 0.62484 0.68824 0.82834 1.00000
  S2 S 0.82673 0.73690 0.23750 1.00000
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