Navigation

HEAS Data Platform · Materials Science Database

Th4AuCS2

Alexandria ALEX

Alex-ID: agm004860155 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4AuCS2
Alex-ID
agm004860155
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
192.00
ų
Cell a
3.9996
Å
Cell b
6.9706
Å
Cell c
7.2612
Å
α angle
71.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4AuCS2
Th
4.00 · 50.0%
Au
1.00 · 12.5%
C
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-1.2410
eV/atom
Corrected total energy
-60.3738
eV
Raw total energy
-59.0469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Th6CS5 ThAu Th2CS

Computed at

2022-07-13 12:05:25.244526

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: agm004860155).

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 agm004860155
data_agm004860155
_cell_length_a     3.99959
_cell_length_b     6.97063
_cell_length_c     7.26117
_cell_angle_alpha  71.51617
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       191.99559
_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 0.00000 0.74635 0.71901 1.00000
  Th2 Th 1.00000 0.25365 0.28099 1.00000
  Th3 Th 0.50000 0.72759 0.28425 1.00000
  Th4 Th 0.50000 0.27241 0.71575 1.00000
  Au1 Au 0.50000 0.50000 1.00000 1.00000
  C1 C 0.00000 0.49999 0.50000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
Get direct link