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Ba4Ac3S8

Alexandria ALEX

Alex-ID: agm003384580 · Space group: C2/m (#12)

Basic Information

Formula
Ba4Ac3S8
Alex-ID
agm003384580
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
492.18
ų
Cell a
8.8857
Å
Cell b
8.8916
Å
Cell c
8.8916
Å
α angle
89.57
°
β angle
120.43
°
γ angle
120.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ac3S8
Ba
4.00 · 26.7%
Ac
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-2.3523
eV/atom
Corrected total energy
-88.3210
eV
Raw total energy
-83.0133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Ba(AcS2)2 Ba2AcS3 Ba5AcS6

Computed at

2022-03-13 12:11:59.426815

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: agm003384580).

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 agm003384580
data_agm003384580
_cell_length_a     8.88565
_cell_length_b     8.89158
_cell_length_c     8.89158
_cell_angle_alpha  89.56947
_cell_angle_beta   120.42630
_cell_angle_gamma  120.42630
_cell_volume       492.17969
_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
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50014 0.25723 0.25723 1.00000
  S2 S 0.00000 0.75192 0.24808 1.00000
  S3 S 0.02151 0.25536 0.25536 1.00000
  S4 S 0.50000 0.74443 0.25557 1.00000
  S5 S 0.50000 0.25557 0.74443 1.00000
  S6 S 0.97849 0.74464 0.74464 1.00000
  S7 S 0.00000 0.24808 0.75192 1.00000
  S8 S 0.49986 0.74277 0.74277 1.00000
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