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CaIn4PbS8

Alexandria ALEX

Alex-ID: agm004920107 · Space group: R3m (#160)

Basic Information

Formula
CaIn4PbS8
Alex-ID
agm004920107
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
363.72
ų
Cell a
7.9051
Å
Cell b
7.9051
Å
Cell c
8.1241
Å
α angle
60.89
°
β angle
60.89
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIn4PbS8
Ca
1.00 · 7.1%
In
4.00 · 28.6%
Pb
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-1.0822
eV/atom
Corrected total energy
-64.9594
eV
Raw total energy
-59.6517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4324
eV
DOS at Fermi level
2.4130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

In2S3 CaS PbS

Computed at

2022-07-02 15:23:32.112558

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: agm004920107).

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 agm004920107
data_agm004920107
_cell_length_a     7.90505
_cell_length_b     7.90505
_cell_length_c     8.12408
_cell_angle_alpha  60.88792
_cell_angle_beta   60.88792
_cell_angle_gamma  60.00000
_cell_volume       363.72141
_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 0.00338 0.00338 0.98987 1.00000
  In1 In 0.61742 0.61742 0.14774 1.00000
  In2 In 0.00150 0.49400 0.50300 1.00000
  In3 In 0.49400 0.00150 0.50300 1.00000
  In4 In 0.00150 0.00150 0.50300 1.00000
  Pb1 Pb 0.37412 0.37412 0.87765 1.00000
  S1 S 0.24748 0.78935 0.71569 1.00000
  S2 S 0.78935 0.24748 0.71569 1.00000
  S3 S 0.24748 0.24748 0.71569 1.00000
  S4 S 0.23299 0.23299 0.30103 1.00000
  S5 S 0.75395 0.22419 0.26792 1.00000
  S6 S 0.22419 0.75395 0.26792 1.00000
  S7 S 0.75395 0.75395 0.26792 1.00000
  S8 S 0.75870 0.75870 0.72391 1.00000
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