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TlInGeS4

Alexandria ALEX

Alex-ID: agm005048754 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TlInGeS4
Alex-ID
agm005048754
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
413.48
ų
Cell a
7.6587
Å
Cell b
7.6587
Å
Cell c
7.5396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlInGeS4
Tl
2.00 · 14.3%
In
2.00 · 14.3%
Ge
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.7969
eV/atom
Corrected total energy
-63.6827
eV
Raw total energy
-58.3750
eV

Electronic Structure

Indirect band gap
0.9059
eV
Direct band gap
0.9059
eV
DOS at Fermi level
-0.0457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_660_spg63

Decomposition

Tl3In7S12 Tl2Ge2S5 GeS2

Computed at

2022-07-16 14:21:55.429879

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: agm005048754).

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 agm005048754
data_agm005048754
_cell_length_a     7.65872
_cell_length_b     7.65872
_cell_length_c     7.53962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.77686
_cell_volume       413.48400
_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
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  In1 In 0.87431 0.12569 0.25000 1.00000
  In2 In 0.12569 0.87431 0.75000 1.00000
  Ge1 Ge 0.13335 0.86665 0.25000 1.00000
  Ge2 Ge 0.86665 0.13335 0.75000 1.00000
  S1 S 0.18004 0.21855 0.75000 1.00000
  S2 S 0.78145 0.81996 0.75000 1.00000
  S3 S 0.75685 0.24315 0.98389 1.00000
  S4 S 0.75685 0.24315 0.51611 1.00000
  S5 S 0.24315 0.75685 0.01611 1.00000
  S6 S 0.24315 0.75685 0.48389 1.00000
  S7 S 0.81996 0.78145 0.25000 1.00000
  S8 S 0.21855 0.18004 0.25000 1.00000
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