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Ti5PbSe8

Alexandria ALEX

Alex-ID: agm011662647 · Space group: C2/m (#12)

Basic Information

Formula
Ti5PbSe8
Alex-ID
agm011662647
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.08
ų
Cell a
9.5165
Å
Cell b
9.5165
Å
Cell c
9.1936
Å
α angle
76.29
°
β angle
76.29
°
γ angle
21.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5PbSe8
Ti
5.00 · 35.7%
Pb
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-1.0541
eV/atom
Corrected total energy
-85.8647
eV
Raw total energy
-85.8646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
12.2128
Total magnetisation
0.0075
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

TiSe2 Ti3Se4 PbSe

Computed at

2024-04-11 01:33:58.640609

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: agm011662647).

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 agm011662647
data_agm011662647
_cell_length_a     9.51650
_cell_length_b     9.51650
_cell_length_c     9.19356
_cell_angle_alpha  76.29452
_cell_angle_beta   76.29452
_cell_angle_gamma  21.41880
_cell_volume       295.08032
_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 0.84918 0.84918 0.49841 1.00000
  Ti2 Ti 0.15082 0.15082 0.50159 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ti4 Ti 0.79015 0.79015 0.85079 1.00000
  Ti5 Ti 0.20985 0.20985 0.14921 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.92797 0.92797 0.68223 1.00000
  Se2 Se 0.65831 0.65831 0.00022 1.00000
  Se3 Se 0.74177 0.74177 0.33913 1.00000
  Se4 Se 0.58495 0.58495 0.68431 1.00000
  Se5 Se 0.41505 0.41505 0.31569 1.00000
  Se6 Se 0.07203 0.07203 0.31777 1.00000
  Se7 Se 0.25823 0.25823 0.66087 1.00000
  Se8 Se 0.34169 0.34169 0.99978 1.00000
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