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Ga5PbI8

Alexandria ALEX

Alex-ID: agm006116727 · Space group: I-4 (#82)

Basic Information

Formula
Ga5PbI8
Alex-ID
agm006116727
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
522.75
ų
Cell a
8.8758
Å
Cell b
8.8758
Å
Cell c
8.8758
Å
α angle
104.20
°
β angle
104.20
°
γ angle
120.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5PbI8
Ga
5.00 · 35.7%
Pb
1.00 · 7.1%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.3536
eV/atom
Corrected total energy
-36.2059
eV
Raw total energy
-36.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_140_spg82

Decomposition

Ga2I3 Ga2PbI6 Ga

Computed at

2023-08-11 03:06:35.284933

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: agm006116727).

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 agm006116727
data_agm006116727
_cell_length_a     8.87582
_cell_length_b     8.87582
_cell_length_c     8.87582
_cell_angle_alpha  104.20300
_cell_angle_beta   104.20303
_cell_angle_gamma  120.61610
_cell_volume       522.75325
_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 0.87176 0.35808 0.96938 1.00000
  Ga2 Ga 0.64192 0.61130 0.51367 1.00000
  Ga3 Ga 0.38870 0.90238 0.03062 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Ga5 Ga 0.09762 0.12824 0.48633 1.00000
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  I1 I 0.07575 0.81849 0.17940 1.00000
  I2 I 0.18151 0.36090 0.25726 1.00000
  I3 I 0.63205 0.88051 0.32957 1.00000
  I4 I 0.11949 0.44906 0.75155 1.00000
  I5 I 0.69751 0.36795 0.24845 1.00000
  I6 I 0.10365 0.92425 0.74274 1.00000
  I7 I 0.63910 0.89635 0.82060 1.00000
  I8 I 0.55094 0.30249 0.67043 1.00000
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