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AlTlBiS3

Alexandria ALEX

Alex-ID: agm005035401 · Space group: P2_1/m (#11)

Basic Information

Formula
AlTlBiS3
Alex-ID
agm005035401
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
366.89
ų
Cell a
3.8431
Å
Cell b
9.3856
Å
Cell c
10.1902
Å
α angle
93.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTlBiS3
Al
2.00 · 16.7%
Tl
2.00 · 16.7%
Bi
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-0.8645
eV/atom
Corrected total energy
-55.1238
eV
Raw total energy
-51.1430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

AlTlS2 Bi2S3 Bi

Computed at

2022-07-05 11:02:21.309695

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: agm005035401).

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 agm005035401
data_agm005035401
_cell_length_a     3.84305
_cell_length_b     9.38563
_cell_length_c     10.19019
_cell_angle_alpha  93.44326
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.89111
_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
  Al1 Al 0.25000 0.07117 0.60623 1.00000
  Al2 Al 0.75000 0.92883 0.39377 1.00000
  Tl1 Tl 0.25000 0.18910 0.13622 1.00000
  Tl2 Tl 0.75000 0.81090 0.86378 1.00000
  Bi1 Bi 0.25000 0.65724 0.14477 1.00000
  Bi2 Bi 0.75000 0.34276 0.85523 1.00000
  S1 S 0.75000 0.91711 0.17993 1.00000
  S2 S 0.25000 0.08289 0.82007 1.00000
  S3 S 0.25000 0.84426 0.49824 1.00000
  S4 S 0.75000 0.15574 0.50176 1.00000
  S5 S 0.75000 0.46268 0.15445 1.00000
  S6 S 0.25000 0.53732 0.84555 1.00000
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