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TiTl2BiS4

Alexandria ALEX

Alex-ID: agm004852257 · Space group: Pmn2_1 (#31)

Basic Information

Formula
TiTl2BiS4
Alex-ID
agm004852257
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
493.06
ų
Cell a
6.3014
Å
Cell b
9.3537
Å
Cell c
8.3651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTl2BiS4
Ti
2.00 · 12.5%
Tl
4.00 · 25.0%
Bi
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.9225
eV/atom
Corrected total energy
-80.7962
eV
Raw total energy
-75.4885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.3275
Total magnetisation
0.0066
μB

Additional Information

Prototype ID

ABC2D4_313_spg31

Decomposition

Ti2TlS4 Ti(TlS)4 TlBiS2 Bi

Computed at

2022-07-19 16:15:39.743914

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: agm004852257).

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 agm004852257
data_agm004852257
_cell_length_a     6.30145
_cell_length_b     9.35368
_cell_length_c     8.36515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.05621
_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
  Ti1 Ti 0.52913 0.84237 0.50000 1.00000
  Ti2 Ti 0.02913 0.15763 0.00000 1.00000
  Tl1 Tl 0.43733 0.34798 0.28823 1.00000
  Tl2 Tl 0.43733 0.34798 0.71177 1.00000
  Tl3 Tl 0.93733 0.65202 0.78823 1.00000
  Tl4 Tl 0.93733 0.65202 0.21177 1.00000
  Bi1 Bi 0.93664 0.10600 0.50000 1.00000
  Bi2 Bi 0.43664 0.89400 0.00000 1.00000
  S1 S 0.39491 0.18085 0.00000 1.00000
  S2 S 0.89491 0.81915 0.50000 1.00000
  S3 S 0.39135 0.07162 0.50000 1.00000
  S4 S 0.89135 0.92838 0.00000 1.00000
  S5 S 0.43663 0.71906 0.72833 1.00000
  S6 S 0.93663 0.28094 0.22833 1.00000
  S7 S 0.93663 0.28094 0.77167 1.00000
  S8 S 0.43663 0.71906 0.27167 1.00000
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