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PaTaPbS6

Alexandria ALEX

Alex-ID: agm005089350 · Space group: P-31c (#163)

Basic Information

Formula
PaTaPbS6
Alex-ID
agm005089350
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
474.75
ų
Cell a
6.6370
Å
Cell b
6.6370
Å
Cell c
12.4447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTaPbS6
Pa
2.00 · 11.1%
Ta
2.00 · 11.1%
Pb
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-1.4952
eV/atom
Corrected total energy
-126.5625
eV
Raw total energy
-118.6010
eV

Electronic Structure

Indirect band gap
0.6847
eV
Direct band gap
0.7673
eV
DOS at Fermi level
-0.2104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Ta3PbS6 Pa2PbS6 TaS3 PbS

Computed at

2022-08-10 03:00:59.970841

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: agm005089350).

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 agm005089350
data_agm005089350
_cell_length_a     6.63702
_cell_length_b     6.63702
_cell_length_c     12.44471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       474.74568
_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
  Pa1 Pa 0.66667 0.33333 0.25000 1.00000
  Pa2 Pa 0.33333 0.66667 0.75000 1.00000
  Ta1 Ta 0.33333 0.66667 0.25000 1.00000
  Ta2 Ta 0.66667 0.33333 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  S1 S 0.61948 0.64004 0.13436 1.00000
  S2 S 0.02056 0.38052 0.13436 1.00000
  S3 S 0.38052 0.02056 0.63436 1.00000
  S4 S 0.97944 0.61948 0.86564 1.00000
  S5 S 0.35996 0.38052 0.36564 1.00000
  S6 S 0.02056 0.64004 0.36564 1.00000
  S7 S 0.64004 0.02056 0.86564 1.00000
  S8 S 0.61948 0.97944 0.36564 1.00000
  S9 S 0.97944 0.35996 0.63436 1.00000
  S10 S 0.35996 0.97944 0.13436 1.00000
  S11 S 0.64004 0.61948 0.63436 1.00000
  S12 S 0.38052 0.35996 0.86564 1.00000
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