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V6PbS8

Alexandria ALEX

Alex-ID: agm066426151 · Space group: P-3 (#147)

Basic Information

Formula
V6PbS8
Alex-ID
agm066426151
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
236.17
ų
Cell a
9.1642
Å
Cell b
9.1642
Å
Cell c
3.2471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6PbS8
V
6.00 · 40.0%
Pb
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.2692
eV/atom
Corrected total energy
-110.4774
eV
Raw total energy
-105.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_9_spg147

Decomposition

V3S4 Pb

Computed at

2025-03-02 04:30:57

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: agm066426151).

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 agm066426151
data_agm066426151
_cell_length_a     9.16422
_cell_length_b     9.16422
_cell_length_c     3.24713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.16791
_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
  V1 V 0.11514 0.62446 0.25199 1.00000
  V2 V 0.50932 0.88486 0.25199 1.00000
  V3 V 0.37554 0.49068 0.25199 1.00000
  V4 V 0.88486 0.37554 0.74801 1.00000
  V5 V 0.49068 0.11514 0.74801 1.00000
  V6 V 0.62446 0.50932 0.74801 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  S1 S 0.29324 0.94934 0.24648 1.00000
  S2 S 0.65610 0.70676 0.24648 1.00000
  S3 S 0.05066 0.34390 0.24648 1.00000
  S4 S 0.70676 0.05066 0.75352 1.00000
  S5 S 0.34390 0.29324 0.75352 1.00000
  S6 S 0.94934 0.65610 0.75352 1.00000
  S7 S 0.66667 0.33333 0.24884 1.00000
  S8 S 0.33333 0.66667 0.75116 1.00000
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