Navigation

HEAS Data Platform · Materials Science Database

CaBS

Alexandria ALEX

Alex-ID: agm002017347 · Space group: Cm (#8)

Basic Information

Formula
CaBS
Alex-ID
agm002017347
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
228.20
ų
Cell a
4.1364
Å
Cell b
7.5684
Å
Cell c
8.3000
Å
α angle
90.00
°
β angle
118.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBS
Ca
4.00 · 33.3%
B
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6178
eV/atom
Formation energy
-1.0397
eV/atom
Corrected total energy
-63.7036
eV
Raw total energy
-61.0498
eV

Electronic Structure

Indirect band gap
0.3427
eV
Direct band gap
0.3868
eV
DOS at Fermi level
0.1580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1316_spg74

Decomposition

B CaS

Computed at

2021-09-28 09:31:53

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: agm002017347).

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 agm002017347
data_agm002017347
_cell_length_a     4.13636
_cell_length_b     7.56843
_cell_length_c     8.30001
_cell_angle_alpha  90.00000
_cell_angle_beta   118.56854
_cell_angle_gamma  90.00000
_cell_volume       228.20169
_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
  Ca1 Ca 0.03010 0.25341 0.18901 1.00000
  Ca2 Ca 0.03010 0.74659 0.18901 1.00000
  Ca3 Ca 0.03010 0.75341 0.68901 1.00000
  Ca4 Ca 0.03010 0.24659 0.68901 1.00000
  B1 B 0.59518 0.00000 0.39507 1.00000
  B2 B 0.59518 0.50000 0.89507 1.00000
  B3 B 0.46278 0.00000 0.53680 1.00000
  B4 B 0.46278 0.50000 0.03680 1.00000
  S1 S 0.61002 0.00000 0.78388 1.00000
  S2 S 0.61002 0.50000 0.28388 1.00000
  S3 S 0.49631 0.00000 0.15680 1.00000
  S4 S 0.49631 0.50000 0.65680 1.00000
Get direct link