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AcTl2(AsS3)2

Alexandria ALEX

Alex-ID: agm004578469 · Space group: C2/m (#12)

Basic Information

Formula
AcTl2(AsS3)2
Alex-ID
agm004578469
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.76
ų
Cell a
7.3195
Å
Cell b
6.9050
Å
Cell c
8.6225
Å
α angle
112.79
°
β angle
90.00
°
γ angle
122.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTl2(AsS3)2
Ac
1.00 · 9.1%
Tl
2.00 · 18.2%
As
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-0.9247
eV/atom
Corrected total energy
-53.0761
eV
Raw total energy
-49.0953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2667
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

TlAsS2 AcS2

Computed at

2022-06-24 23:11:48.440466

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: agm004578469).

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 agm004578469
data_agm004578469
_cell_length_a     7.31948
_cell_length_b     6.90504
_cell_length_c     8.62252
_cell_angle_alpha  112.78539
_cell_angle_beta   90.00000
_cell_angle_gamma  122.00614
_cell_volume       328.75815
_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 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.69549 0.39098 0.16489 1.00000
  Tl2 Tl 0.30451 0.60902 0.83511 1.00000
  As1 As 0.95966 0.91932 0.81064 1.00000
  As2 As 0.04034 0.08068 0.18936 1.00000
  S1 S 0.77199 0.54398 0.57143 1.00000
  S2 S 0.16714 0.85043 0.19751 1.00000
  S3 S 0.31670 0.14957 0.80249 1.00000
  S4 S 0.83286 0.14957 0.80249 1.00000
  S5 S 0.68330 0.85043 0.19751 1.00000
  S6 S 0.22801 0.45602 0.42857 1.00000
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