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GaPb2S5

Alexandria ALEX

Alex-ID: agm003470554 · Space group: Cm (#8)

Basic Information

Formula
GaPb2S5
Alex-ID
agm003470554
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
218.07
ų
Cell a
7.4829
Å
Cell b
7.4829
Å
Cell c
6.6518
Å
α angle
127.90
°
β angle
127.90
°
γ angle
80.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaPb2S5
Ga
1.00 · 12.5%
Pb
2.00 · 25.0%
S
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.7462
eV/atom
Corrected total energy
-37.0528
eV
Raw total energy
-33.7355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2110
eV
DOS at Fermi level
2.5953
Total magnetisation
0.6843
μB

Additional Information

Prototype ID

AB2C5_425_spg107

Decomposition

Ga2PbS4 PbS13 PbS

Computed at

2022-03-24 14:59:03.211600

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: agm003470554).

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 agm003470554
data_agm003470554
_cell_length_a     7.48294
_cell_length_b     7.48288
_cell_length_c     6.65178
_cell_angle_alpha  127.89875
_cell_angle_beta   127.89719
_cell_angle_gamma  80.48562
_cell_volume       218.06845
_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
  Ga1 Ga 0.98574 0.98573 0.88880 1.00000
  Pb1 Pb 0.31892 0.84133 0.59523 1.00000
  Pb2 Pb 0.84133 0.31893 0.59524 1.00000
  S1 S 0.76580 0.17985 0.03412 1.00000
  S2 S 0.24039 0.24041 0.01453 1.00000
  S3 S 0.76492 0.76492 0.11041 1.00000
  S4 S 0.17986 0.76581 0.03412 1.00000
  S5 S 0.68006 0.68004 0.28156 1.00000
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