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AcInPb2S5

Alexandria ALEX

Alex-ID: agm005159753 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
AcInPb2S5
Alex-ID
agm005159753
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
485.51
ų
Cell a
4.2392
Å
Cell b
9.2480
Å
Cell c
12.7227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcInPb2S5
Ac
2.00 · 11.1%
In
2.00 · 11.1%
Pb
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-1.3005
eV/atom
Corrected total energy
-93.2727
eV
Raw total energy
-86.6381
eV

Electronic Structure

Indirect band gap
1.5994
eV
Direct band gap
1.5994
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Ac3In5S12 Ac3InS6 PbS

Computed at

2023-01-19 13:53:22.963045

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: agm005159753).

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 agm005159753
data_agm005159753
_cell_length_a     4.23920
_cell_length_b     9.24802
_cell_length_c     12.72275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.24968
_cell_volume       485.50816
_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
  Ac1 Ac 0.77902 0.55805 0.50135 1.00000
  Ac2 Ac 0.22098 0.44195 0.00135 1.00000
  In1 In 0.52943 0.05886 0.96042 1.00000
  In2 In 0.47057 0.94114 0.46042 1.00000
  Pb1 Pb 0.87863 0.75727 0.78403 1.00000
  Pb2 Pb 0.11874 0.23749 0.68272 1.00000
  Pb3 Pb 0.12137 0.24273 0.28403 1.00000
  Pb4 Pb 0.88126 0.76251 0.18272 1.00000
  S1 S 0.38238 0.76476 0.02183 1.00000
  S2 S 0.66578 0.33156 0.86428 1.00000
  S3 S 0.48402 0.96805 0.77695 1.00000
  S4 S 0.27794 0.55589 0.66659 1.00000
  S5 S 0.94444 0.88888 0.56578 1.00000
  S6 S 0.61762 0.23524 0.52183 1.00000
  S7 S 0.33422 0.66844 0.36428 1.00000
  S8 S 0.51598 0.03195 0.27695 1.00000
  S9 S 0.72206 0.44411 0.16659 1.00000
  S10 S 0.05556 0.11112 0.06578 1.00000
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