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Cs2Rb4BeSb2

Alexandria ALEX

Alex-ID: agm004566176 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Rb4BeSb2
Alex-ID
agm004566176
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
543.99
ų
Cell a
6.9674
Å
Cell b
10.7418
Å
Cell c
10.7418
Å
α angle
49.45
°
β angle
65.60
°
γ angle
65.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb4BeSb2
Cs
2.00 · 22.2%
Rb
4.00 · 44.4%
Be
1.00 · 11.1%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.1662
eV/atom
Corrected total energy
-19.0498
eV
Raw total energy
-19.0498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
3.8379
Total magnetisation
1.1043
μB

Additional Information

Prototype ID

AB2C2D4_183_spg12

Decomposition

Rb3Sb Cs2RbSb Be

Computed at

2022-06-21 07:59:51.753226

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: agm004566176).

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 agm004566176
data_agm004566176
_cell_length_a     6.96740
_cell_length_b     10.74178
_cell_length_c     10.74178
_cell_angle_alpha  49.44505
_cell_angle_beta   65.59818
_cell_angle_gamma  65.59818
_cell_volume       543.98516
_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 0.09128 0.67888 0.67888 1.00000
  Cs2 Cs 0.90872 0.32112 0.32112 1.00000
  Rb1 Rb 0.30443 0.69181 0.11833 1.00000
  Rb2 Rb 0.69557 0.88167 0.30819 1.00000
  Rb3 Rb 0.69557 0.30819 0.88167 1.00000
  Rb4 Rb 0.30443 0.11833 0.69181 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.16954 0.10563 0.10563 1.00000
  Sb2 Sb 0.83046 0.89437 0.89437 1.00000
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