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Ti4AgS8

Alexandria ALEX

Alex-ID: agm062589271 · Space group: C2/m (#12)

Basic Information

Formula
Ti4AgS8
Alex-ID
agm062589271
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.91
ų
Cell a
6.8447
Å
Cell b
6.8447
Å
Cell c
8.7323
Å
α angle
54.50
°
β angle
125.50
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4AgS8
Ti
4.00 · 30.8%
Ag
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.5937
eV/atom
Corrected total energy
-88.1686
eV
Raw total energy
-82.8609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

Ti6AgS12 Ag

Computed at

2025-01-01 09:48:18

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: agm062589271).

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 agm062589271
data_agm062589271
_cell_length_a     6.84465
_cell_length_b     6.84465
_cell_length_c     8.73232
_cell_angle_alpha  54.50346
_cell_angle_beta   125.49654
_cell_angle_gamma  119.96983
_cell_volume       262.90699
_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 0.24449 0.24449 0.50000 1.00000
  Ti2 Ti 0.75551 0.75551 0.50000 1.00000
  Ti3 Ti 0.24732 0.75268 0.49797 1.00000
  Ti4 Ti 0.75268 0.24732 0.50203 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  S1 S 0.47171 0.02306 0.27783 1.00000
  S2 S 0.97694 0.52829 0.27783 1.00000
  S3 S 0.47371 0.52629 0.28157 1.00000
  S4 S 0.97363 0.02637 0.27780 1.00000
  S5 S 0.02637 0.97363 0.72220 1.00000
  S6 S 0.52629 0.47371 0.71843 1.00000
  S7 S 0.02306 0.47171 0.72217 1.00000
  S8 S 0.52829 0.97694 0.72217 1.00000
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