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Sc6Pb2S

Alexandria ALEX

Alex-ID: agm005779048 · Space group: Fm-3m (#225)

Basic Information

Formula
Sc6Pb2S
Alex-ID
agm005779048
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
409.81
ų
Cell a
6.6166
Å
Cell b
6.6159
Å
Cell c
9.3618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Pb2S
Sc
12.00 · 66.7%
Pb
4.00 · 22.2%
S
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.7120
eV/atom
Corrected total energy
-111.8830
eV
Raw total energy
-110.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
20.8878
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Sc10Pb6S Sc6S5 Sc

Computed at

2023-07-12 22:53:32.673998

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: agm005779048).

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 agm005779048
data_agm005779048
_cell_length_a     6.61663
_cell_length_b     6.61591
_cell_length_c     9.36178
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99596
_cell_angle_gamma  90.00000
_cell_volume       409.81200
_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 0.00012 0.00007 0.23893 1.00000
  Sc2 Sc 0.73876 0.73897 0.49995 1.00000
  Sc3 Sc 0.76115 0.76111 0.00008 1.00000
  Sc4 Sc 0.73885 0.26111 0.49992 1.00000
  Sc5 Sc 0.76124 0.23897 0.00005 1.00000
  Sc6 Sc 0.49988 0.50007 0.26107 1.00000
  Sc7 Sc 0.99988 0.99993 0.76107 1.00000
  Sc8 Sc 0.26124 0.26103 0.50005 1.00000
  Sc9 Sc 0.23885 0.23889 0.99992 1.00000
  Sc10 Sc 0.26115 0.73889 0.50008 1.00000
  Sc11 Sc 0.23876 0.76103 0.99995 1.00000
  Sc12 Sc 0.50012 0.49993 0.73893 1.00000
  Pb1 Pb 0.99988 0.50004 0.74990 1.00000
  Pb2 Pb 0.50012 0.00004 0.75010 1.00000
  Pb3 Pb 0.49988 0.99996 0.24990 1.00000
  Pb4 Pb 0.00012 0.49996 0.25010 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
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