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RbSb5Se8

Alexandria ALEX

Alex-ID: agm006115004 · Space group: C2/m (#12)

Basic Information

Formula
RbSb5Se8
Alex-ID
agm006115004
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.93
ų
Cell a
4.1121
Å
Cell b
10.3095
Å
Cell c
10.8412
Å
α angle
103.70
°
β angle
100.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSb5Se8
Rb
1.00 · 7.1%
Sb
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.3652
eV/atom
Corrected total energy
-54.6174
eV
Raw total energy
-54.6174
eV

Electronic Structure

Indirect band gap
0.3993
eV
Direct band gap
0.4548
eV
DOS at Fermi level
0.5068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_199_spg12

Decomposition

Rb2Sb8Se13 Sb2Se3

Computed at

2023-08-11 07:13:40.854863

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: agm006115004).

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 agm006115004
data_agm006115004
_cell_length_a     4.11213
_cell_length_b     10.30946
_cell_length_c     10.84119
_cell_angle_alpha  103.70104
_cell_angle_beta   100.93256
_cell_angle_gamma  90.00000
_cell_volume       437.93104
_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 0.49978 0.49821 0.99955 1.00000
  Sb1 Sb 0.29471 0.65740 0.58942 1.00000
  Sb2 Sb 0.70543 0.34304 0.41086 1.00000
  Sb3 Sb 0.34388 0.03174 0.68776 1.00000
  Sb4 Sb 0.65603 0.96850 0.31206 1.00000
  Sb5 Sb 0.00001 0.99999 0.00002 1.00000
  Se1 Se 0.23377 0.15718 0.46754 1.00000
  Se2 Se 0.76626 0.84311 0.53252 1.00000
  Se3 Se 0.16640 0.49725 0.33279 1.00000
  Se4 Se 0.83372 0.50317 0.66744 1.00000
  Se5 Se 0.08269 0.81349 0.16539 1.00000
  Se6 Se 0.91724 0.18673 0.83449 1.00000
  Se7 Se 0.42421 0.84155 0.84842 1.00000
  Se8 Se 0.57587 0.15865 0.15174 1.00000
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