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Ta5PbS8

Alexandria ALEX

Alex-ID: agm006115847 · Space group: Cm (#8)

Basic Information

Formula
Ta5PbS8
Alex-ID
agm006115847
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
264.13
ų
Cell a
3.2928
Å
Cell b
9.4716
Å
Cell c
8.9799
Å
α angle
106.11
°
β angle
100.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5PbS8
Ta
5.00 · 35.7%
Pb
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-1.2822
eV/atom
Corrected total energy
-113.9421
eV
Raw total energy
-108.6344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Ta5S8 Ta3PbS6 Ta3S2

Computed at

2023-08-11 09:02:21.920512

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: agm006115847).

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 agm006115847
data_agm006115847
_cell_length_a     3.29284
_cell_length_b     9.47158
_cell_length_c     8.97988
_cell_angle_alpha  106.10667
_cell_angle_beta   100.56468
_cell_angle_gamma  90.00000
_cell_volume       264.12922
_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
  Ta1 Ta 0.29161 0.63739 0.58322 1.00000
  Ta2 Ta 0.71428 0.37893 0.42856 1.00000
  Ta3 Ta 0.31691 0.00481 0.63383 1.00000
  Ta4 Ta 0.66516 0.99537 0.33031 1.00000
  Ta5 Ta 0.01589 0.99821 0.03179 1.00000
  Pb1 Pb 0.49649 0.46165 0.99298 1.00000
  S1 S 0.24734 0.19333 0.49468 1.00000
  S2 S 0.74749 0.81255 0.49498 1.00000
  S3 S 0.15183 0.50361 0.30366 1.00000
  S4 S 0.85552 0.51440 0.71104 1.00000
  S5 S 0.08353 0.81108 0.16707 1.00000
  S6 S 0.91313 0.15545 0.82626 1.00000
  S7 S 0.41790 0.85187 0.83579 1.00000
  S8 S 0.58292 0.18133 0.16583 1.00000
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