Navigation

HEAS Data Platform · Materials Science Database

Ga(PbSe2)4

Alexandria ALEX

Alex-ID: agm097861876 · Space group: P1 (#1)

Basic Information

Formula
Ga(PbSe2)4
Alex-ID
agm097861876
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
388.98
ų
Cell a
4.2432
Å
Cell b
11.2231
Å
Cell c
9.8060
Å
α angle
123.45
°
β angle
92.05
°
γ angle
91.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(PbSe2)4
Ga
1.00 · 7.7%
Pb
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.3267
eV/atom
Corrected total energy
-50.0347
eV
Raw total energy
-50.0347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1884_spg1

Decomposition

Ga2PbSe4 PbSe Se

Computed at

2025-06-15 13:45:40

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: agm097861876).

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 agm097861876
data_agm097861876
_cell_length_a     4.24321
_cell_length_b     11.22308
_cell_length_c     9.80603
_cell_angle_alpha  123.45228
_cell_angle_beta   92.04520
_cell_angle_gamma  91.01323
_cell_volume       388.98496
_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 0.11287 0.21505 0.14619 1.00000
  Pb1 Pb 0.14043 0.84187 0.01697 1.00000
  Pb2 Pb 0.01143 0.06056 0.46750 1.00000
  Pb3 Pb 0.09588 0.43772 0.88242 1.00000
  Pb4 Pb 0.67917 0.57014 0.46551 1.00000
  Se1 Se 0.63433 0.18506 0.26862 1.00000
  Se2 Se 0.06232 0.03971 0.83661 1.00000
  Se3 Se 0.59010 0.81601 0.38824 1.00000
  Se4 Se 0.19243 0.58875 0.70953 1.00000
  Se5 Se 0.14865 0.44987 0.20107 1.00000
  Se6 Se 0.56368 0.21299 0.71931 1.00000
  Se7 Se 0.62395 0.69733 0.09654 1.00000
  Se8 Se 0.64476 0.88494 0.80149 1.00000
Get direct link