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Mg(TlS2)4

Alexandria ALEX

Alex-ID: agm097658255 · Space group: P1 (#1)

Basic Information

Formula
Mg(TlS2)4
Alex-ID
agm097658255
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
363.06
ų
Cell a
4.3842
Å
Cell b
10.7419
Å
Cell c
9.4622
Å
α angle
125.28
°
β angle
92.67
°
γ angle
86.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(TlS2)4
Mg
1.00 · 7.7%
Tl
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.6869
eV/atom
Corrected total energy
-53.0092
eV
Raw total energy
-47.7016
eV

Electronic Structure

Indirect band gap
0.1295
eV
Direct band gap
0.1907
eV
DOS at Fermi level
3.4168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1408_spg1

Decomposition

Tl2S Tl2S5 MgS

Computed at

2025-06-16 20:14:58

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: agm097658255).

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 agm097658255
data_agm097658255
_cell_length_a     4.38419
_cell_length_b     10.74188
_cell_length_c     9.46224
_cell_angle_alpha  125.28449
_cell_angle_beta   92.67083
_cell_angle_gamma  86.56076
_cell_volume       363.06160
_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
  Mg1 Mg 0.41005 0.89995 0.80755 1.00000
  Tl1 Tl 0.91939 0.13095 0.26281 1.00000
  Tl2 Tl 0.91435 0.97226 0.54478 1.00000
  Tl3 Tl 0.95338 0.51711 0.02419 1.00000
  Tl4 Tl 0.88038 0.49555 0.51769 1.00000
  S1 S 0.42606 0.19520 0.50097 1.00000
  S2 S 0.41444 0.15544 0.86254 1.00000
  S3 S 0.43895 0.73077 0.30702 1.00000
  S4 S 0.93034 0.80239 0.83971 1.00000
  S5 S 0.40919 0.16841 0.09168 1.00000
  S6 S 0.41665 0.42291 0.68130 1.00000
  S7 S 0.02055 0.82570 0.07300 1.00000
  S8 S 0.36628 0.68336 0.48675 1.00000
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