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Sc3(PbS3)2

Alexandria ALEX

Alex-ID: agm005602908 · Space group: C2/m (#12)

Basic Information

Formula
Sc3(PbS3)2
Alex-ID
agm005602908
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.47
ų
Cell a
6.5333
Å
Cell b
6.5230
Å
Cell c
7.3127
Å
α angle
81.76
°
β angle
73.38
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(PbS3)2
Sc
3.00 · 27.3%
Pb
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-1.7355
eV/atom
Corrected total energy
-70.2668
eV
Raw total energy
-66.2860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Sc2S3 PbS Pb

Computed at

2023-06-13 00:06:37.851604

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: agm005602908).

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 agm005602908
data_agm005602908
_cell_length_a     6.53331
_cell_length_b     6.52297
_cell_length_c     7.31269
_cell_angle_alpha  81.76351
_cell_angle_beta   73.37746
_cell_angle_gamma  59.94755
_cell_volume       258.47418
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.33316 0.33367 0.00000 1.00000
  Sc3 Sc 0.66684 0.66633 1.00000 1.00000
  Pb1 Pb 0.16316 0.67367 0.50000 1.00000
  Pb2 Pb 0.83684 0.32633 0.50000 1.00000
  S1 S 0.40100 0.66376 0.79201 1.00000
  S2 S 0.73482 0.00000 0.79369 1.00000
  S3 S 0.06476 0.33624 0.79201 1.00000
  S4 S 0.26518 1.00000 0.20631 1.00000
  S5 S 0.59900 0.33624 0.20799 1.00000
  S6 S 0.93524 0.66376 0.20799 1.00000
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