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Sc6BiSe2S3

Alexandria ALEX

Alex-ID: agm004603545 · Space group: C2/m (#12)

Basic Information

Formula
Sc6BiSe2S3
Alex-ID
agm004603545
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.97
ų
Cell a
3.7923
Å
Cell b
7.8149
Å
Cell c
8.6460
Å
α angle
104.19
°
β angle
102.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6BiSe2S3
Sc
6.00 · 50.0%
Bi
1.00 · 8.3%
Se
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-1.7195
eV/atom
Corrected total energy
-81.8672
eV
Raw total energy
-79.8768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sc2SeS ScBi ScS

Computed at

2022-06-29 22:53:52.784727

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: agm004603545).

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 agm004603545
data_agm004603545
_cell_length_a     3.79226
_cell_length_b     7.81491
_cell_length_c     8.64596
_cell_angle_alpha  104.19061
_cell_angle_beta   102.66839
_cell_angle_gamma  90.00000
_cell_volume       241.97467
_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 0.32191 0.93466 0.64382 1.00000
  Sc2 Sc 0.66186 0.59617 0.32372 1.00000
  Sc3 Sc 0.67809 0.06534 0.35618 1.00000
  Sc4 Sc 0.99380 0.28051 0.98760 1.00000
  Sc5 Sc 0.00620 0.71949 0.01240 1.00000
  Sc6 Sc 0.33814 0.40383 0.67628 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.83223 0.66777 0.66445 1.00000
  Se2 Se 0.16777 0.33223 0.33555 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83470 0.17277 0.66939 1.00000
  S3 S 0.16530 0.82723 0.33061 1.00000
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