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Cs6Rb10Cd

Alexandria ALEX

Alex-ID: agm006091978 · Space group: P-31m (#162)

Basic Information

Formula
Cs6Rb10Cd
Alex-ID
agm006091978
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
1,632.49
ų
Cell a
9.3432
Å
Cell b
14.2040
Å
Cell c
14.2040
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Rb10Cd
Cs
6.00 · 35.3%
Rb
10.00 · 58.8%
Cd
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-15.1823
eV
Raw total energy
-15.1823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
16.8186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C10_1_spg162

Decomposition

Cs2Cd Cs Rb

Computed at

2023-08-07 13:07:00.518605

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: agm006091978).

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 agm006091978
data_agm006091978
_cell_length_a     9.34323
_cell_length_b     14.20401
_cell_length_c     14.20401
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       1632.48808
_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 0.74915 0.39681 0.39681 1.00000
  Cs2 Cs 0.74915 1.00000 0.60319 1.00000
  Cs3 Cs 0.74915 0.60319 1.00000 1.00000
  Cs4 Cs 0.25085 0.60319 0.60319 1.00000
  Cs5 Cs 0.25085 0.00000 0.39681 1.00000
  Cs6 Cs 0.25085 0.39681 0.00000 1.00000
  Rb1 Rb 0.74862 0.78242 0.78242 1.00000
  Rb2 Rb 0.74862 1.00000 0.21758 1.00000
  Rb3 Rb 0.74862 0.21758 1.00000 1.00000
  Rb4 Rb 0.25138 0.21758 0.21758 1.00000
  Rb5 Rb 0.25138 0.00000 0.78242 1.00000
  Rb6 Rb 0.25138 0.78242 0.00000 1.00000
  Rb7 Rb 0.50000 0.33333 0.66667 1.00000
  Rb8 Rb 0.50000 0.66667 0.33333 1.00000
  Rb9 Rb 0.00000 0.66667 0.33333 1.00000
  Rb10 Rb 0.00000 0.33333 0.66667 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
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