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Ba3Ac5S8

Alexandria ALEX

Alex-ID: agm009093347 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba3Ac5S8
Alex-ID
agm009093347
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
478.06
ų
Cell a
8.7979
Å
Cell b
8.7979
Å
Cell c
8.7979
Å
α angle
59.68
°
β angle
59.68
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ac5S8
Ba
3.00 · 18.8%
Ac
5.00 · 31.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-2.3517
eV/atom
Corrected total energy
-96.9568
eV
Raw total energy
-91.6491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Ba2AcS3 AcS

Computed at

2024-05-15 18:13:06.952238

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: agm009093347).

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 agm009093347
data_agm009093347
_cell_length_a     8.79794
_cell_length_b     8.79794
_cell_length_c     8.79794
_cell_angle_alpha  59.68243
_cell_angle_beta   59.68243
_cell_angle_gamma  59.68243
_cell_volume       478.06094
_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 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.50000 0.50000 0.00000 1.00000
  Ac5 Ac 0.50000 0.50000 0.50000 1.00000
  S1 S 0.73938 0.25002 0.25002 1.00000
  S2 S 0.25002 0.73938 0.25002 1.00000
  S3 S 0.25002 0.25002 0.73938 1.00000
  S4 S 0.74389 0.74389 0.74389 1.00000
  S5 S 0.26062 0.74998 0.74998 1.00000
  S6 S 0.74998 0.26062 0.74998 1.00000
  S7 S 0.74998 0.74998 0.26062 1.00000
  S8 S 0.25611 0.25611 0.25611 1.00000
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