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Lu(TiS2)4

Alexandria ALEX

Alex-ID: agm077764697 · Space group: R-3m (#166)

Basic Information

Formula
Lu(TiS2)4
Alex-ID
agm077764697
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
258.08
ų
Cell a
7.4447
Å
Cell b
7.4447
Å
Cell c
7.4447
Å
α angle
55.04
°
β angle
55.04
°
γ angle
55.04
°

Composition

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

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.9168
eV/atom
Corrected total energy
-94.0385
eV
Raw total energy
-88.7309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9255
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C8_113_spg166

Decomposition

Ti7S12 Lu2S3 Ti3S4

Computed at

2025-03-24 12:07:14

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: agm077764697).

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 agm077764697
data_agm077764697
_cell_length_a     7.44472
_cell_length_b     7.44472
_cell_length_c     7.44472
_cell_angle_alpha  55.03712
_cell_angle_beta   55.03712
_cell_angle_gamma  55.03712
_cell_volume       258.07815
_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
  Lu1 Lu 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 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 0.75866 0.25013 0.75866 1.00000
  S2 S 0.24134 0.74987 0.24134 1.00000
  S3 S 0.25013 0.75866 0.75866 1.00000
  S4 S 0.74987 0.24134 0.24134 1.00000
  S5 S 0.75866 0.75866 0.25013 1.00000
  S6 S 0.24134 0.24134 0.74987 1.00000
  S7 S 0.25937 0.25937 0.25937 1.00000
  S8 S 0.74063 0.74063 0.74063 1.00000
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