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BCS

Alexandria ALEX

Alex-ID: agm002103441 · Space group: P2_1 (#4)

Basic Information

Formula
BCS
Alex-ID
agm002103441
Elements
3
Sites
6
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
104.12
ų
Cell a
4.3561
Å
Cell b
4.1143
Å
Cell c
5.8099
Å
α angle
90.00
°
β angle
90.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BCS
S
2.00 · 33.3%
B
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4714
eV/atom
Formation energy
-0.0192
eV/atom
Corrected total energy
-40.1725
eV
Raw total energy
-38.8456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3213_spg4

Decomposition

C BS

Computed at

2021-09-27 03:34:27

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: agm002103441).

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 agm002103441
data_agm002103441
_cell_length_a     4.35610
_cell_length_b     4.11432
_cell_length_c     5.80991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.57776
_cell_angle_gamma  90.00000
_cell_volume       104.12219
_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
  S1 S 0.79940 0.76940 0.75341 1.00000
  S2 S 0.20060 0.26940 0.24659 1.00000
  B1 B 0.38796 0.60678 0.09002 1.00000
  B2 B 0.61204 0.10678 0.90998 1.00000
  C1 C 0.38684 0.97338 0.09449 1.00000
  C2 C 0.61316 0.47338 0.90551 1.00000
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