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Mo6PbSe8

Alexandria ALEX

Alex-ID: agm005281065 · Space group: P-1 (#2)

Basic Information

Formula
Mo6PbSe8
Alex-ID
agm005281065
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
377.77
ų
Cell a
7.2491
Å
Cell b
6.6997
Å
Cell c
8.6911
Å
α angle
102.45
°
β angle
113.41
°
γ angle
82.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo6PbSe8
Mo
6.00 · 40.0%
Pb
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.4779
eV/atom
Formation energy
-0.0723
eV/atom
Corrected total energy
-97.7047
eV
Raw total energy
-97.7047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0676
eV
DOS at Fermi level
5.2361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_155_spg2

Decomposition

PbSe Mo MoSe2

Computed at

2023-05-07 00:42:37.478834

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: agm005281065).

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 agm005281065
data_agm005281065
_cell_length_a     7.24914
_cell_length_b     6.69972
_cell_length_c     8.69107
_cell_angle_alpha  102.45130
_cell_angle_beta   113.40993
_cell_angle_gamma  82.50832
_cell_volume       377.77416
_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
  Mo1 Mo 0.18152 0.80638 0.43422 1.00000
  Mo2 Mo 0.39006 0.01383 0.36180 1.00000
  Mo3 Mo 0.28408 0.59808 0.21254 1.00000
  Mo4 Mo 0.81848 0.19362 0.56578 1.00000
  Mo5 Mo 0.60994 0.98617 0.63820 1.00000
  Mo6 Mo 0.71592 0.40192 0.78746 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.05392 0.17499 0.37950 1.00000
  Se2 Se 0.44886 0.80342 0.10769 1.00000
  Se3 Se 0.91858 0.62606 0.15029 1.00000
  Se4 Se 0.94608 0.82501 0.62050 1.00000
  Se5 Se 0.55114 0.19658 0.89231 1.00000
  Se6 Se 0.08142 0.37394 0.84971 1.00000
  Se7 Se 0.46300 0.67039 0.68531 1.00000
  Se8 Se 0.53700 0.32961 0.31469 1.00000
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