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Cr6PbS8

Alexandria ALEX

Alex-ID: agm006038751 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cr6PbS8
Alex-ID
agm006038751
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
249.55
ų
Cell a
6.2965
Å
Cell b
6.2965
Å
Cell c
6.2965
Å
α angle
89.21
°
β angle
89.21
°
γ angle
89.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6PbS8
Cr
6.00 · 40.0%
Pb
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9719
eV/atom
Corrected total energy
-109.0472
eV
Raw total energy
-103.7395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.5134
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Cr6PbS8

Computed at

2023-08-31 15:20:22.782061

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: agm006038751).

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 agm006038751
data_agm006038751
_cell_length_a     6.29645
_cell_length_b     6.29645
_cell_length_c     6.29645
_cell_angle_alpha  89.21299
_cell_angle_beta   89.21298
_cell_angle_gamma  89.21299
_cell_volume       249.55483
_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
  Cr1 Cr 0.58376 0.43576 0.76366 1.00000
  Cr2 Cr 0.43576 0.76366 0.58376 1.00000
  Cr3 Cr 0.76366 0.58376 0.43576 1.00000
  Cr4 Cr 0.41624 0.56424 0.23634 1.00000
  Cr5 Cr 0.56424 0.23634 0.41624 1.00000
  Cr6 Cr 0.23634 0.41624 0.56424 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74779 0.74779 0.74779 1.00000
  S2 S 0.25221 0.25221 0.25221 1.00000
  S3 S 0.60781 0.87469 0.26720 1.00000
  S4 S 0.87469 0.26720 0.60781 1.00000
  S5 S 0.26720 0.60781 0.87469 1.00000
  S6 S 0.39219 0.12531 0.73280 1.00000
  S7 S 0.12531 0.73280 0.39219 1.00000
  S8 S 0.73280 0.39219 0.12531 1.00000
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