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AcBS3

Alexandria ALEX

Alex-ID: agm005752631 · Space group: P2_1/c (#14)

Basic Information

Formula
AcBS3
Alex-ID
agm005752631
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
462.36
ų
Cell a
6.2292
Å
Cell b
8.0376
Å
Cell c
9.2375
Å
α angle
90.00
°
β angle
91.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcBS3
Ac
4.00 · 20.0%
B
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7592
eV/atom
Corrected total energy
-127.8564
eV
Raw total energy
-119.8949
eV

Electronic Structure

Indirect band gap
2.3070
eV
Direct band gap
2.3070
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5146_spg14

Decomposition

AcBS3

Computed at

2023-07-02 22:45:24.926946

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: agm005752631).

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 agm005752631
data_agm005752631
_cell_length_a     6.22923
_cell_length_b     8.03764
_cell_length_c     9.23749
_cell_angle_alpha  89.99999
_cell_angle_beta   91.43378
_cell_angle_gamma  90.00000
_cell_volume       462.36074
_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
  Ac1 Ac 0.93134 0.61472 0.25512 1.00000
  Ac2 Ac 0.56866 0.11472 0.24488 1.00000
  Ac3 Ac 0.06866 0.38528 0.74488 1.00000
  Ac4 Ac 0.43134 0.88528 0.75512 1.00000
  B1 B 0.40568 0.65784 0.08991 1.00000
  B2 B 0.09432 0.15784 0.41009 1.00000
  B3 B 0.59432 0.34216 0.91009 1.00000
  B4 B 0.90568 0.84216 0.58991 1.00000
  S1 S 0.12840 0.69700 0.55819 1.00000
  S2 S 0.37160 0.19700 0.94181 1.00000
  S3 S 0.87160 0.30300 0.44181 1.00000
  S4 S 0.62840 0.80300 0.05819 1.00000
  S5 S 0.91679 0.98459 0.74195 1.00000
  S6 S 0.58321 0.48459 0.75805 1.00000
  S7 S 0.08321 0.01541 0.25805 1.00000
  S8 S 0.41679 0.51541 0.24195 1.00000
  S9 S 0.66896 0.81896 0.47099 1.00000
  S10 S 0.83104 0.31896 0.02901 1.00000
  S11 S 0.33104 0.18104 0.52901 1.00000
  S12 S 0.16896 0.68104 0.97099 1.00000
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