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AlBS

Alexandria ALEX

Alex-ID: agm002083751 · Space group: Cm (#8)

Basic Information

Formula
AlBS
Alex-ID
agm002083751
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
102.79
ų
Cell a
3.1510
Å
Cell b
5.1526
Å
Cell c
6.6905
Å
α angle
96.03
°
β angle
90.70
°
γ angle
107.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlBS
S
2.00 · 33.3%
B
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5817
eV/atom
Formation energy
-0.2474
eV/atom
Corrected total energy
-30.5850
eV
Raw total energy
-29.2581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
2.2489
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_3135_spg8

Decomposition

Al23B50 Al2S3 B

Computed at

2021-09-26 03:44:38

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: agm002083751).

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 agm002083751
data_agm002083751
_cell_length_a     3.15098
_cell_length_b     5.15257
_cell_length_c     6.69053
_cell_angle_alpha  96.02871
_cell_angle_beta   90.70030
_cell_angle_gamma  107.70768
_cell_volume       102.79412
_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 0.23865 0.51530 0.74681 1.00000
  S2 S 0.47937 0.96600 0.34794 1.00000
  B1 B 0.60711 0.23142 0.17264 1.00000
  B2 B 0.82708 0.68660 0.86368 1.00000
  Al1 Al 0.04958 0.12761 0.95094 1.00000
  Al2 Al 0.82403 0.66140 0.19512 1.00000
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