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Sb2Pb3I

Alexandria ALEX

Alex-ID: agm005805367 · Space group: P2_1/m (#11)

Basic Information

Formula
Sb2Pb3I
Alex-ID
agm005805367
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
427.41
ų
Cell a
4.5551
Å
Cell b
8.0914
Å
Cell c
11.9455
Å
α angle
103.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Pb3I
Sb
4.00 · 33.3%
Pb
6.00 · 50.0%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.1274
eV/atom
Corrected total energy
-43.3682
eV
Raw total energy
-43.3682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
4.8306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1152_spg11

Decomposition

SbPb2I Sb Pb

Computed at

2023-08-24 17:00:57.439033

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: agm005805367).

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 agm005805367
data_agm005805367
_cell_length_a     4.55510
_cell_length_b     8.09138
_cell_length_c     11.94551
_cell_angle_alpha  103.88497
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.41145
_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
  Sb1 Sb 0.25000 0.74510 0.49017 1.00000
  Sb2 Sb 0.75000 0.25490 0.50983 1.00000
  Sb3 Sb 0.75000 0.01019 0.82420 1.00000
  Sb4 Sb 0.25000 0.98981 0.17580 1.00000
  Pb1 Pb 0.75000 0.65129 0.64089 1.00000
  Pb2 Pb 0.25000 0.34871 0.35911 1.00000
  Pb3 Pb 0.75000 0.88721 0.34746 1.00000
  Pb4 Pb 0.25000 0.11279 0.65254 1.00000
  Pb5 Pb 0.25000 0.19943 0.98578 1.00000
  Pb6 Pb 0.75000 0.80057 0.01422 1.00000
  I1 I 0.25000 0.52551 0.83709 1.00000
  I2 I 0.75000 0.47449 0.16291 1.00000
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