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Ti7(PbS)2

Alexandria ALEX

Alex-ID: agm003317618 · Space group: C2/m (#12)

Basic Information

Formula
Ti7(PbS)2
Alex-ID
agm003317618
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.62
ų
Cell a
5.7550
Å
Cell b
6.3192
Å
Cell c
6.3192
Å
α angle
68.22
°
β angle
96.13
°
γ angle
96.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7(PbS)2
Ti
7.00 · 63.6%
Pb
2.00 · 18.2%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3109
eV/atom
Formation energy
-0.4379
eV/atom
Corrected total energy
-75.7532
eV
Raw total energy
-74.4262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.8094
Total magnetisation
0.0186
μB

Additional Information

Prototype ID

A2B2C7_302_spg12

Decomposition

Ti6Pb2S Ti2S Pb

Computed at

2022-01-22 13:48:54.826453

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: agm003317618).

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 agm003317618
data_agm003317618
_cell_length_a     5.75500
_cell_length_b     6.31922
_cell_length_c     6.31922
_cell_angle_alpha  68.21908
_cell_angle_beta   96.12902
_cell_angle_gamma  96.12902
_cell_volume       211.62357
_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 0.73977 0.91424 0.50805 1.00000
  Ti2 Ti 0.26023 0.49195 0.08576 1.00000
  Ti3 Ti 0.26023 0.08576 0.49195 1.00000
  Ti4 Ti 0.73977 0.50805 0.91424 1.00000
  Ti5 Ti 0.50000 0.00000 0.00000 1.00000
  Ti6 Ti 0.31979 0.55407 0.55407 1.00000
  Ti7 Ti 0.68021 0.44593 0.44593 1.00000
  Pb1 Pb 1.00000 0.20500 0.79500 1.00000
  Pb2 Pb 0.00000 0.79500 0.20500 1.00000
  S1 S 0.55700 0.22369 0.22369 1.00000
  S2 S 0.44300 0.77631 0.77631 1.00000
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