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Sb4PbSe7

Alexandria ALEX

Alex-ID: agm063947752 · Space group: P-3m1 (#164)

Basic Information

Formula
Sb4PbSe7
Alex-ID
agm063947752
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
349.44
ų
Cell a
4.1180
Å
Cell b
4.1180
Å
Cell c
23.7941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4PbSe7
Sb
4.00 · 33.3%
Pb
1.00 · 8.3%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.3032
eV/atom
Corrected total energy
-48.2705
eV
Raw total energy
-48.2704
eV

Electronic Structure

Indirect band gap
0.4333
eV
Direct band gap
0.4943
eV
DOS at Fermi level
0.0890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_4_spg164

Decomposition

PbSe Sb2Se3

Computed at

2024-11-08 23:26:06.549063

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: agm063947752).

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 agm063947752
data_agm063947752
_cell_length_a     4.11800
_cell_length_b     4.11800
_cell_length_c     23.79414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       349.44134
_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 0.66667 0.33333 0.42136 1.00000
  Sb2 Sb 0.33333 0.66667 0.84028 1.00000
  Sb3 Sb 0.66667 0.33333 0.15972 1.00000
  Sb4 Sb 0.33333 0.66667 0.57864 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.33333 0.66667 0.35675 1.00000
  Se3 Se 0.66667 0.33333 0.64325 1.00000
  Se4 Se 0.00000 0.00000 0.22333 1.00000
  Se5 Se 0.00000 0.00000 0.77667 1.00000
  Se6 Se 0.66667 0.33333 0.91894 1.00000
  Se7 Se 0.33333 0.66667 0.08106 1.00000
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