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BCS

Alexandria ALEX

Alex-ID: agm002103418 · Space group: P1 (#1)

Basic Information

Formula
BCS
Alex-ID
agm002103418
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
69.64
ų
Cell a
4.1377
Å
Cell b
4.1461
Å
Cell c
4.2780
Å
α angle
85.21
°
β angle
73.56
°
γ angle
82.06
°

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
0.5603
eV/atom
Formation energy
0.0697
eV/atom
Corrected total energy
-39.6392
eV
Raw total energy
-38.3123
eV

Electronic Structure

Indirect band gap
0.1705
eV
Direct band gap
1.4107
eV
DOS at Fermi level
0.1939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3211_spg1

Decomposition

C BS

Computed at

2021-09-27 03:24:02

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: agm002103418).

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 agm002103418
data_agm002103418
_cell_length_a     4.13774
_cell_length_b     4.14607
_cell_length_c     4.27803
_cell_angle_alpha  85.20809
_cell_angle_beta   73.56002
_cell_angle_gamma  82.06256
_cell_volume       69.63989
_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 0.38975 0.28937 0.58404 1.00000
  S2 S 0.97705 0.67465 0.16596 1.00000
  B1 B 0.67075 0.35773 0.11279 1.00000
  B2 B 0.57021 0.90942 0.79015 1.00000
  C1 C 0.77021 0.00464 0.99525 1.00000
  C2 C 0.43190 0.56507 0.88597 1.00000
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