Navigation

HEAS Data Platform · Materials Science Database

BCS

Alexandria ALEX

Alex-ID: agm002103552 · Space group: Cm (#8)

Basic Information

Formula
BCS
Alex-ID
agm002103552
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
94.17
ų
Cell a
2.6760
Å
Cell b
4.2392
Å
Cell c
8.8543
Å
α angle
89.72
°
β angle
98.44
°
γ angle
108.42
°

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
0.5264
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-39.8427
eV
Raw total energy
-38.5158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0585
eV
DOS at Fermi level
1.8947
Total magnetisation
0.1342
μB

Additional Information

Prototype ID

ABC_3219_spg8

Decomposition

C BS

Computed at

2021-09-27 03:57:28

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: agm002103552).

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 agm002103552
data_agm002103552
_cell_length_a     2.67602
_cell_length_b     4.23924
_cell_length_c     8.85427
_cell_angle_alpha  89.71681
_cell_angle_beta   98.43924
_cell_angle_gamma  108.42087
_cell_volume       94.17484
_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 0.32831 0.62721 0.73588 1.00000
  S2 S 0.32167 0.17243 0.16089 1.00000
  B1 B 0.97601 0.21189 0.43809 1.00000
  B2 B 0.48981 0.03816 0.64541 1.00000
  C1 C 0.42634 0.19524 0.35297 1.00000
  C2 C 0.07153 0.22306 0.62314 1.00000
Get direct link