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Cs(RbSb3)2

Alexandria ALEX

Alex-ID: agm005709316 · Space group: Immm (#71)

Basic Information

Formula
Cs(RbSb3)2
Alex-ID
agm005709316
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
368.54
ų
Cell a
4.3611
Å
Cell b
9.4478
Å
Cell c
9.4478
Å
α angle
86.72
°
β angle
76.66
°
γ angle
76.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(RbSb3)2
Cs
1.00 · 11.1%
Rb
2.00 · 22.2%
Sb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.2037
eV/atom
Corrected total energy
-29.3590
eV
Raw total energy
-29.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2752_spg71

Decomposition

RbSb2 CsSb2

Computed at

2023-07-09 06:11:21.264233

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: agm005709316).

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 agm005709316
data_agm005709316
_cell_length_a     4.36108
_cell_length_b     9.44782
_cell_length_c     9.44783
_cell_angle_alpha  86.72043
_cell_angle_beta   76.65621
_cell_angle_gamma  76.65622
_cell_volume       368.53789
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.66835 0.33161 0.33161 1.00000
  Rb2 Rb 0.33165 0.66839 0.66839 1.00000
  Sb1 Sb 0.16706 0.57797 0.08789 1.00000
  Sb2 Sb 0.83294 0.91211 0.42203 1.00000
  Sb3 Sb 0.83294 0.42203 0.91211 1.00000
  Sb4 Sb 0.50000 0.74110 0.25890 1.00000
  Sb5 Sb 0.16706 0.08789 0.57797 1.00000
  Sb6 Sb 0.50000 0.25890 0.74110 1.00000
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