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Rb6CaS4

Alexandria ALEX

Alex-ID: agm030516797 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Rb6CaS4
Alex-ID
agm030516797
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
803.35
ų
Cell a
10.6325
Å
Cell b
10.6325
Å
Cell c
8.2054
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6CaS4
Rb
12.00 · 54.5%
Ca
2.00 · 9.1%
S
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4545
eV/atom
Corrected total energy
-80.6332
eV
Raw total energy
-75.3256
eV

Electronic Structure

Indirect band gap
2.1523
eV
Direct band gap
2.1523
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_180_spg186

Decomposition

Rb6CaS4

Computed at

2025-01-16 06:54:54

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: agm030516797).

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 agm030516797
data_agm030516797
_cell_length_a     10.63255
_cell_length_b     10.63255
_cell_length_c     8.20543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       803.35355
_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 0.85522 0.14478 0.54094 1.00000
  Rb2 Rb 0.85522 0.71045 0.54094 1.00000
  Rb3 Rb 0.28955 0.14478 0.54094 1.00000
  Rb4 Rb 0.14478 0.85522 0.04094 1.00000
  Rb5 Rb 0.14478 0.28955 0.04094 1.00000
  Rb6 Rb 0.71045 0.85522 0.04094 1.00000
  Rb7 Rb 0.46707 0.53293 0.36518 1.00000
  Rb8 Rb 0.46707 0.93414 0.36518 1.00000
  Rb9 Rb 0.06586 0.53293 0.36518 1.00000
  Rb10 Rb 0.53293 0.46707 0.86518 1.00000
  Rb11 Rb 0.53293 0.06586 0.86518 1.00000
  Rb12 Rb 0.93414 0.46707 0.86518 1.00000
  Ca1 Ca 0.66667 0.33333 0.25477 1.00000
  Ca2 Ca 0.33333 0.66667 0.75477 1.00000
  S1 S 0.66667 0.33333 0.58630 1.00000
  S2 S 0.33333 0.66667 0.08630 1.00000
  S3 S 0.80762 0.19238 0.14944 1.00000
  S4 S 0.80762 0.61523 0.14944 1.00000
  S5 S 0.38477 0.19238 0.14944 1.00000
  S6 S 0.19238 0.80762 0.64944 1.00000
  S7 S 0.19238 0.38477 0.64944 1.00000
  S8 S 0.61523 0.80762 0.64944 1.00000
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