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AlTl2GeS4

Alexandria ALEX

Alex-ID: agm004767331 · Space group: Fddd (#70)

Basic Information

Formula
AlTl2GeS4
Alex-ID
agm004767331
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
446.86
ų
Cell a
5.9412
Å
Cell b
7.2695
Å
Cell c
11.7189
Å
α angle
84.05
°
β angle
75.32
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTl2GeS4
Al
2.00 · 12.5%
Tl
4.00 · 25.0%
Ge
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-0.8613
eV/atom
Corrected total energy
-72.9905
eV
Raw total energy
-67.6829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

TlGeS2 AlTlS2

Computed at

2022-07-12 09:52:17.729542

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: agm004767331).

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 agm004767331
data_agm004767331
_cell_length_a     5.94120
_cell_length_b     7.26949
_cell_length_c     11.71887
_cell_angle_alpha  84.05433
_cell_angle_beta   75.31595
_cell_angle_gamma  65.88061
_cell_volume       446.85716
_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 0.75000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17077 0.00000 0.65846 1.00000
  Tl2 Tl 0.82923 0.00000 0.34154 1.00000
  Tl3 Tl 0.57923 0.50000 0.84154 1.00000
  Tl4 Tl 0.92077 0.50000 0.15846 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  S1 S 0.27799 0.80926 0.10910 1.00000
  S2 S 0.19634 0.19074 0.89090 1.00000
  S3 S 0.91275 0.80926 0.89090 1.00000
  S4 S 0.61291 0.19074 0.10910 1.00000
  S5 S 0.47201 0.69074 0.39090 1.00000
  S6 S 0.55366 0.30926 0.60910 1.00000
  S7 S 0.83725 0.69074 0.60910 1.00000
  S8 S 0.13709 0.30926 0.39090 1.00000
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