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Cs3(Rb2Sb)2

Alexandria ALEX

Alex-ID: agm005667475 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs3(Rb2Sb)2
Alex-ID
agm005667475
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
472.24
ų
Cell a
6.3358
Å
Cell b
6.3358
Å
Cell c
13.6216
Å
α angle
89.72
°
β angle
89.72
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Rb2Sb)2
Cs
3.00 · 33.3%
Rb
4.00 · 44.4%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.2466
eV/atom
Corrected total energy
-16.9039
eV
Raw total energy
-16.9039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2393
eV
DOS at Fermi level
2.3220
Total magnetisation
0.9257
μB

Additional Information

Prototype ID

A2B3C4_1192_spg164

Decomposition

Rb3Sb Cs2RbSb Rb

Computed at

2023-07-03 12:07:05.735569

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: agm005667475).

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 agm005667475
data_agm005667475
_cell_length_a     6.33583
_cell_length_b     6.33583
_cell_length_c     13.62157
_cell_angle_alpha  89.72100
_cell_angle_beta   89.72100
_cell_angle_gamma  59.72793
_cell_volume       472.23757
_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 0.33223 0.33223 0.60042 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.66777 0.66777 0.39958 1.00000
  Rb1 Rb 0.66675 0.66675 0.10115 1.00000
  Rb2 Rb 0.99992 0.99992 0.71702 1.00000
  Rb3 Rb 0.00008 0.00008 0.28298 1.00000
  Rb4 Rb 0.33325 0.33325 0.89885 1.00000
  Sb1 Sb 0.33321 0.33321 0.19517 1.00000
  Sb2 Sb 0.66679 0.66679 0.80483 1.00000
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