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Th6CuS5

Alexandria ALEX

Alex-ID: agm006123770 · Space group: C2/m (#12)

Basic Information

Formula
Th6CuS5
Alex-ID
agm006123770
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.03
ų
Cell a
7.0369
Å
Cell b
7.0369
Å
Cell c
7.0774
Å
α angle
99.47
°
β angle
99.47
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6CuS5
S
5.00 · 41.7%
Cu
1.00 · 8.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.7892
eV/atom
Corrected total energy
-90.8016
eV
Raw total energy
-87.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5530
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Th4CuS3 ThS

Computed at

2023-09-09 08:45:40.713694

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: agm006123770).

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 agm006123770
data_agm006123770
_cell_length_a     7.03687
_cell_length_b     7.03687
_cell_length_c     7.07745
_cell_angle_alpha  99.47387
_cell_angle_beta   99.47387
_cell_angle_gamma  119.87021
_cell_volume       287.03098
_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
  S1 S 0.83543 0.16457 0.50000 1.00000
  S2 S 0.66703 0.33297 0.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33297 0.66703 1.00000 1.00000
  S5 S 0.16457 0.83543 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.41876 0.08399 0.24941 1.00000
  Th2 Th 0.91601 0.58124 0.75059 1.00000
  Th3 Th 0.25180 0.25180 0.75022 1.00000
  Th4 Th 0.74820 0.74820 0.24978 1.00000
  Th5 Th 0.08399 0.41876 0.24941 1.00000
  Th6 Th 0.58124 0.91601 0.75059 1.00000
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