Navigation

HEAS Data Platform · Materials Science Database

Ac2ThS6

Alexandria ALEX

Alex-ID: agm005692428 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Ac2ThS6
Alex-ID
agm005692428
Elements
3
Sites
9
Space group
P-3 (#147)
Crystal system
trigonal
Volume
231.78
ų
Cell a
4.6337
Å
Cell b
7.5998
Å
Cell c
7.5998
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ThS6
Ac
2.00 · 22.2%
Th
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2684
eV/atom
Formation energy
-2.0986
eV/atom
Corrected total energy
-59.2913
eV
Raw total energy
-55.3105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0128
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_56_spg2

Decomposition

ThS3 Ac2ThS5 AcS2

Computed at

2023-07-09 15:30:19.042478

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: agm005692428).

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 agm005692428
data_agm005692428
_cell_length_a     4.63375
_cell_length_b     7.59980
_cell_length_c     7.59980
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.77541
_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
  Ac1 Ac 0.25586 0.66667 0.33333 1.00000
  Ac2 Ac 0.74414 0.33333 0.66667 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  S1 S 0.24653 0.63196 0.71637 1.00000
  S2 S 0.24653 0.08441 0.36804 1.00000
  S3 S 0.24653 0.28363 0.91559 1.00000
  S4 S 0.75347 0.36804 0.28363 1.00000
  S5 S 0.75347 0.91559 0.63196 1.00000
  S6 S 0.75347 0.71637 0.08441 1.00000
Get direct link