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Ag8PbSe6

Alexandria ALEX

Alex-ID: agm006035995 · Space group: R-3 (#148)

Basic Information

Formula
Ag8PbSe6
Alex-ID
agm006035995
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
365.78
ų
Cell a
7.4856
Å
Cell b
7.4856
Å
Cell c
8.6888
Å
α angle
64.48
°
β angle
64.48
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8PbSe6
Ag
8.00 · 53.3%
Pb
1.00 · 6.7%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.0611
eV/atom
Corrected total energy
-48.3787
eV
Raw total energy
-48.3787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_106_spg148

Decomposition

Ag2Se PbSe AgSe2

Computed at

2023-08-31 12:43:25.295393

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: agm006035995).

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 agm006035995
data_agm006035995
_cell_length_a     7.48562
_cell_length_b     7.48562
_cell_length_c     8.68878
_cell_angle_alpha  64.48397
_cell_angle_beta   64.48397
_cell_angle_gamma  60.00000
_cell_volume       365.78427
_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
  Ag1 Ag 0.88253 0.36505 0.57473 1.00000
  Ag2 Ag 0.82231 0.11747 0.42527 1.00000
  Ag3 Ag 0.63495 0.82231 0.42527 1.00000
  Ag4 Ag 0.41757 0.41757 0.74730 1.00000
  Ag5 Ag 0.58243 0.58243 0.25270 1.00000
  Ag6 Ag 0.36505 0.17769 0.57473 1.00000
  Ag7 Ag 0.17769 0.88253 0.57473 1.00000
  Ag8 Ag 0.11747 0.63495 0.42527 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.95281 0.57364 0.22348 1.00000
  Se2 Se 0.74993 0.04719 0.77652 1.00000
  Se3 Se 0.42636 0.74993 0.77652 1.00000
  Se4 Se 0.57364 0.25007 0.22348 1.00000
  Se5 Se 0.25007 0.95281 0.22348 1.00000
  Se6 Se 0.04719 0.42636 0.77652 1.00000
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