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Ga(SbPb2)2

Alexandria ALEX

Alex-ID: agm096380360 · Space group: Pm (#6)

Basic Information

Formula
Ga(SbPb2)2
Alex-ID
agm096380360
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
224.19
ų
Cell a
4.5153
Å
Cell b
6.2992
Å
Cell c
7.9114
Å
α angle
85.06
°
β angle
89.91
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(SbPb2)2
Ga
1.00 · 14.3%
Sb
2.00 · 28.6%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
0.0768
eV/atom
Corrected total energy
-25.5698
eV
Raw total energy
-25.5698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

GaSb Sb Pb

Computed at

2025-04-10 19:11:09

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: agm096380360).

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 agm096380360
data_agm096380360
_cell_length_a     4.51528
_cell_length_b     6.29923
_cell_length_c     7.91138
_cell_angle_alpha  85.05931
_cell_angle_beta   89.90967
_cell_angle_gamma  89.93578
_cell_volume       224.18525
_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 0.00126 0.55885 0.97737 1.00000
  Sb1 Sb 0.00064 0.99764 0.00670 1.00000
  Sb2 Sb 0.49877 0.00810 0.53562 1.00000
  Pb1 Pb 0.50115 0.29909 0.84010 1.00000
  Pb2 Pb 0.99903 0.26516 0.32344 1.00000
  Pb3 Pb 0.99900 0.66332 0.59459 1.00000
  Pb4 Pb 0.50014 0.70784 0.22217 1.00000
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