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Cs2Rb2Sb

Alexandria ALEX

Alex-ID: agm005508372 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2Rb2Sb
Alex-ID
agm005508372
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
674.25
ų
Cell a
9.6964
Å
Cell b
9.6964
Å
Cell c
7.1714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb2Sb
Cs
4.00 · 40.0%
Rb
4.00 · 40.0%
Sb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
-0.0504
eV/atom
Corrected total energy
-16.0445
eV
Raw total energy
-16.0445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
7.9157
Total magnetisation
1.7272
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Cs2RbSb Rb

Computed at

2023-03-20 12:34:41.474860

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: agm005508372).

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 agm005508372
data_agm005508372
_cell_length_a     9.69640
_cell_length_b     9.69640
_cell_length_c     7.17139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       674.25486
_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 0.85650 0.35650 0.00000 1.00000
  Cs2 Cs 0.64350 0.85650 0.00000 1.00000
  Cs3 Cs 0.14350 0.64350 0.00000 1.00000
  Cs4 Cs 0.35650 0.14350 0.00000 1.00000
  Rb1 Rb 0.70237 0.20237 0.50000 1.00000
  Rb2 Rb 0.79763 0.70237 0.50000 1.00000
  Rb3 Rb 0.29763 0.79763 0.50000 1.00000
  Rb4 Rb 0.20237 0.29763 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
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