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Rb(Ac2S3)2

Alexandria ALEX

Alex-ID: agm003663166 · Space group: P-6m2 (#187)

Basic Information

Formula
Rb(Ac2S3)2
Alex-ID
agm003663166
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
319.00
ų
Cell a
4.4374
Å
Cell b
9.1110
Å
Cell c
9.1110
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Ac2S3)2
Rb
1.00 · 9.1%
Ac
4.00 · 36.4%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3008
eV/atom
Formation energy
-2.1024
eV/atom
Corrected total energy
-65.2928
eV
Raw total energy
-61.3120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5471
eV
DOS at Fermi level
1.1085
Total magnetisation
0.9878
μB

Additional Information

Prototype ID

AB4C6_145_spg187

Decomposition

RbAcS2 AcS Ac2S3

Computed at

2022-04-08 13:29:40.498354

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: agm003663166).

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 agm003663166
data_agm003663166
_cell_length_a     4.43740
_cell_length_b     9.11097
_cell_length_c     9.11097
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.99853
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.80246 0.60492 1.00000
  Ac2 Ac 0.50000 0.39508 0.19754 1.00000
  Ac3 Ac 0.50000 0.80246 0.19754 1.00000
  Ac4 Ac 0.00000 0.33333 0.66667 1.00000
  S1 S 0.00000 0.53379 0.06759 1.00000
  S2 S 0.50000 0.65561 0.82781 1.00000
  S3 S 0.00000 0.53379 0.46621 1.00000
  S4 S 0.00000 0.93241 0.46621 1.00000
  S5 S 0.50000 0.17219 0.82781 1.00000
  S6 S 0.50000 0.17219 0.34439 1.00000
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