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TaPbS3

Alexandria ALEX

Alex-ID: agm005755962 · Space group: P1 (#1)

Basic Information

Formula
TaPbS3
Alex-ID
agm005755962
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.15
ų
Cell a
7.3793
Å
Cell b
7.9632
Å
Cell c
7.1674
Å
α angle
77.64
°
β angle
40.77
°
γ angle
90.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPbS3
Ta
2.00 · 20.0%
Pb
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2060
eV/atom
Formation energy
-1.0402
eV/atom
Corrected total energy
-66.2882
eV
Raw total energy
-62.3074
eV

Electronic Structure

Indirect band gap
0.0229
eV
Direct band gap
0.2523
eV
DOS at Fermi level
1.7114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2674_spg1

Decomposition

TaS3 Ta3PbS6 PbS

Computed at

2023-07-06 02:54:25.091203

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: agm005755962).

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 agm005755962
data_agm005755962
_cell_length_a     7.37926
_cell_length_b     7.96318
_cell_length_c     7.16740
_cell_angle_alpha  77.64078
_cell_angle_beta   40.77220
_cell_angle_gamma  90.35581
_cell_volume       259.15463
_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 0.20201 0.32133 0.28867 1.00000
  Ta2 Ta 0.95694 0.21047 0.89723 1.00000
  Pb1 Pb 0.75446 0.57672 0.35974 1.00000
  Pb2 Pb 0.17818 0.81922 0.45410 1.00000
  S1 S 0.35327 0.62942 0.05473 1.00000
  S2 S 0.11208 0.52561 0.80223 1.00000
  S3 S 0.41341 0.21102 0.40987 1.00000
  S4 S 0.73273 0.29784 0.78659 1.00000
  S5 S 0.04897 0.14729 0.18489 1.00000
  S6 S 0.76398 0.89085 0.07955 1.00000
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