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Cs6RbCd2

Alexandria ALEX

Alex-ID: agm005643485 · Space group: Immm (#71)

Basic Information

Formula
Cs6RbCd2
Alex-ID
agm005643485
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,468.23
ų
Cell a
12.4084
Å
Cell b
12.4084
Å
Cell c
12.4084
Å
α angle
106.83
°
β angle
111.35
°
γ angle
110.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6RbCd2
Cs
12.00 · 66.7%
Rb
2.00 · 11.1%
Cd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.0117
eV/atom
Corrected total energy
-16.1180
eV
Raw total energy
-16.1180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
14.9619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Cs2Cd Cs Rb

Computed at

2023-07-12 23:41:59.918224

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: agm005643485).

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 agm005643485
data_agm005643485
_cell_length_a     12.40837
_cell_length_b     12.40837
_cell_length_c     12.40837
_cell_angle_alpha  106.83059
_cell_angle_beta   111.35205
_cell_angle_gamma  110.26481
_cell_volume       1468.22590
_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 0.51905 0.81573 0.70332 1.00000
  Cs2 Cs 0.48095 0.18427 0.29668 1.00000
  Cs3 Cs 0.11241 0.81573 0.29668 1.00000
  Cs4 Cs 0.88759 0.18427 0.70332 1.00000
  Cs5 Cs 0.77558 0.00897 0.23339 1.00000
  Cs6 Cs 0.22442 0.99103 0.76661 1.00000
  Cs7 Cs 0.22442 0.45782 0.23339 1.00000
  Cs8 Cs 0.77558 0.54218 0.76661 1.00000
  Cs9 Cs 0.69206 0.31979 0.01185 1.00000
  Cs10 Cs 0.30794 0.68021 0.98815 1.00000
  Cs11 Cs 0.30794 0.31979 0.62772 1.00000
  Cs12 Cs 0.69206 0.68021 0.37228 1.00000
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.10195 0.60195 1.00000
  Cd2 Cd 0.50000 0.89805 0.39805 1.00000
  Cd3 Cd 0.60856 0.60856 1.00000 1.00000
  Cd4 Cd 0.39144 0.39144 0.00000 1.00000
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