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Sc6In2PbS3

Alexandria ALEX

Alex-ID: agm017120098 · Space group: C2/m (#12)

Basic Information

Formula
Sc6In2PbS3
Alex-ID
agm017120098
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.39
ų
Cell a
9.3484
Å
Cell b
9.3484
Å
Cell c
8.6077
Å
α angle
63.89
°
β angle
116.11
°
γ angle
157.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6In2PbS3
Sc
6.00 · 50.0%
In
2.00 · 16.7%
Pb
1.00 · 8.3%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.3239
eV/atom
Corrected total energy
-75.5062
eV
Raw total energy
-73.5159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
5.2968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

Sc2InS ScIn2 ScS Sc5Pb3S

Computed at

2025-01-19 09:09:23

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: agm017120098).

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 agm017120098
data_agm017120098
_cell_length_a     9.34835
_cell_length_b     9.34835
_cell_length_c     8.60772
_cell_angle_alpha  63.89137
_cell_angle_beta   116.10863
_cell_angle_gamma  157.76731
_cell_volume       254.39486
_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 0.31824 0.68176 0.43787 1.00000
  Sc2 Sc 0.65372 0.34628 0.12046 1.00000
  Sc3 Sc 0.68176 0.31824 0.56213 1.00000
  Sc4 Sc 0.99066 0.00934 0.78333 1.00000
  Sc5 Sc 0.00934 0.99066 0.21667 1.00000
  Sc6 Sc 0.34628 0.65372 0.87954 1.00000
  In1 In 0.82765 0.17235 0.15155 1.00000
  In2 In 0.17235 0.82765 0.84845 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83557 0.16443 0.66125 1.00000
  S3 S 0.16443 0.83557 0.33875 1.00000
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