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Mg(TiS2)4

Alexandria ALEX

Alex-ID: agm005255290 · Space group: R-3m (#166)

Basic Information

Formula
Mg(TiS2)4
Alex-ID
agm005255290
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
252.42
ų
Cell a
7.3929
Å
Cell b
7.3929
Å
Cell c
7.3929
Å
α angle
54.99
°
β angle
54.99
°
γ angle
54.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(TiS2)4
Mg
1.00 · 7.7%
Ti
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.7611
eV/atom
Corrected total energy
-89.0888
eV
Raw total energy
-83.7811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.9261
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

Mg(TiS2)4

Computed at

2023-05-06 13:34:29.599936

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: agm005255290).

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 agm005255290
data_agm005255290
_cell_length_a     7.39294
_cell_length_b     7.39294
_cell_length_c     7.39294
_cell_angle_alpha  54.99199
_cell_angle_beta   54.99199
_cell_angle_gamma  54.99199
_cell_volume       252.42426
_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 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74564 0.24415 0.24415 1.00000
  S2 S 0.75585 0.75585 0.25436 1.00000
  S3 S 0.25436 0.75585 0.75585 1.00000
  S4 S 0.75585 0.25436 0.75585 1.00000
  S5 S 0.74219 0.74219 0.74219 1.00000
  S6 S 0.25781 0.25781 0.25781 1.00000
  S7 S 0.24415 0.74564 0.24415 1.00000
  S8 S 0.24415 0.24415 0.74564 1.00000
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