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AlSbPb2S5

Alexandria ALEX

Alex-ID: agm005159540 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AlSbPb2S5
Alex-ID
agm005159540
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
441.99
ų
Cell a
3.9321
Å
Cell b
9.1126
Å
Cell c
12.6329
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSbPb2S5
Al
2.00 · 11.1%
Sb
2.00 · 11.1%
Pb
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.9694
eV/atom
Corrected total energy
-89.2924
eV
Raw total energy
-82.6578
eV

Electronic Structure

Indirect band gap
1.1519
eV
Direct band gap
1.3665
eV
DOS at Fermi level
-0.0098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

Sb8(PbS5)3 Al2PbS4 PbS

Computed at

2023-01-06 14:34:50.006975

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: agm005159540).

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 agm005159540
data_agm005159540
_cell_length_a     3.93205
_cell_length_b     9.11259
_cell_length_c     12.63290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.45943
_cell_volume       441.99165
_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
  Al1 Al 0.54783 0.09566 0.91516 1.00000
  Al2 Al 0.45217 0.90434 0.41516 1.00000
  Sb1 Sb 0.80059 0.60118 0.54003 1.00000
  Sb2 Sb 0.19941 0.39882 0.04003 1.00000
  Pb1 Pb 0.88493 0.76986 0.83866 1.00000
  Pb2 Pb 0.12683 0.25366 0.68724 1.00000
  Pb3 Pb 0.11507 0.23014 0.33866 1.00000
  Pb4 Pb 0.87317 0.74634 0.18724 1.00000
  S1 S 0.33951 0.67902 0.01924 1.00000
  S2 S 0.67221 0.34443 0.87612 1.00000
  S3 S 0.48753 0.97505 0.76014 1.00000
  S4 S 0.28972 0.57943 0.68398 1.00000
  S5 S 0.98615 0.97229 0.50340 1.00000
  S6 S 0.66049 0.32098 0.51924 1.00000
  S7 S 0.32779 0.65557 0.37612 1.00000
  S8 S 0.51247 0.02495 0.26014 1.00000
  S9 S 0.71028 0.42057 0.18398 1.00000
  S10 S 0.01385 0.02771 0.00340 1.00000
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