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Th6AsSe2S3

Alexandria ALEX

Alex-ID: agm004635643 · Space group: C2/m (#12)

Basic Information

Formula
Th6AsSe2S3
Alex-ID
agm004635643
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.70
ų
Cell a
7.1504
Å
Cell b
7.1504
Å
Cell c
7.1792
Å
α angle
99.56
°
β angle
99.56
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6AsSe2S3
Th
6.00 · 50.0%
As
1.00 · 8.3%
Se
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.8386
eV/atom
Corrected total energy
-90.6107
eV
Raw total energy
-88.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Th4AsSe3 Th2AsSe Th5SeS4

Computed at

2022-06-29 22:29:50.808556

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: agm004635643).

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 agm004635643
data_agm004635643
_cell_length_a     7.15044
_cell_length_b     7.15044
_cell_length_c     7.17924
_cell_angle_alpha  99.56369
_cell_angle_beta   99.56369
_cell_angle_gamma  120.03466
_cell_volume       299.70091
_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 0.91144 0.58058 0.73380 1.00000
  Th2 Th 0.75749 0.75749 0.26554 1.00000
  Th3 Th 0.08856 0.41942 0.26620 1.00000
  Th4 Th 0.58058 0.91144 0.73380 1.00000
  Th5 Th 0.24251 0.24251 0.73446 1.00000
  Th6 Th 0.41942 0.08856 0.26620 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33315 0.66685 0.00000 1.00000
  Se2 Se 0.66685 0.33315 0.00000 1.00000
  S1 S 0.16622 0.83378 0.50000 1.00000
  S2 S 0.83378 0.16622 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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