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Ca(PbS)5

Alexandria ALEX

Alex-ID: agm003673461 · Space group: C2/m (#12)

Basic Information

Formula
Ca(PbS)5
Alex-ID
agm003673461
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.50
ų
Cell a
5.8816
Å
Cell b
7.1997
Å
Cell c
8.2668
Å
α angle
107.10
°
β angle
90.00
°
γ angle
114.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PbS)5
Ca
1.00 · 9.1%
Pb
5.00 · 45.5%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.9966
eV/atom
Corrected total energy
-52.1437
eV
Raw total energy
-48.8264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
1.5661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

PbS Pb CaS

Computed at

2022-04-09 17:44:44.857539

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: agm003673461).

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 agm003673461
data_agm003673461
_cell_length_a     5.88157
_cell_length_b     7.19966
_cell_length_c     8.26680
_cell_angle_alpha  107.09838
_cell_angle_beta   90.00000
_cell_angle_gamma  114.10822
_cell_volume       302.49597
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.65276 0.30551 0.34429 1.00000
  Pb2 Pb 0.66316 0.32631 0.82458 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.33684 0.67369 0.17542 1.00000
  Pb5 Pb 0.34724 0.69449 0.65571 1.00000
  S1 S 0.83267 0.66534 0.15611 1.00000
  S2 S 0.83670 0.67339 0.67399 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.16330 0.32661 0.32601 1.00000
  S5 S 0.16733 0.33466 0.84389 1.00000
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