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CsRb2Cd3

Alexandria ALEX

Alex-ID: agm005755015 · Space group: Cmcm (#63)

Basic Information

Formula
CsRb2Cd3
Alex-ID
agm005755015
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
629.10
ų
Cell a
5.4757
Å
Cell b
11.2166
Å
Cell c
11.6778
Å
α angle
118.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2Cd3
Cs
2.00 · 16.7%
Rb
4.00 · 33.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.0065
eV/atom
Corrected total energy
-11.2029
eV
Raw total energy
-11.2029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
10.9090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_199_spg63

Decomposition

CsRbCd Rb2Cd3 Cs3Cd2

Computed at

2023-08-24 11:16:41.587202

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: agm005755015).

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 agm005755015
data_agm005755015
_cell_length_a     5.47566
_cell_length_b     11.21656
_cell_length_c     11.67782
_cell_angle_alpha  118.70182
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       629.10379
_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 0.25000 0.82012 0.00000 1.00000
  Cs2 Cs 0.75000 0.17988 1.00000 1.00000
  Rb1 Rb 0.25000 0.50634 0.34606 1.00000
  Rb2 Rb 0.75000 0.49366 0.65394 1.00000
  Rb3 Rb 0.75000 0.83972 0.34606 1.00000
  Rb4 Rb 0.25000 0.16028 0.65394 1.00000
  Cd1 Cd 0.75000 0.53736 0.00000 1.00000
  Cd2 Cd 0.25000 0.46264 1.00000 1.00000
  Cd3 Cd 0.50000 0.16767 0.33533 1.00000
  Cd4 Cd 0.00000 0.16767 0.33533 1.00000
  Cd5 Cd 0.50000 0.83233 0.66467 1.00000
  Cd6 Cd 0.00000 0.83233 0.66467 1.00000
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