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Cs2Rb3Cd4

Alexandria ALEX

Alex-ID: agm005681282 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs2Rb3Cd4
Alex-ID
agm005681282
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
983.32
ų
Cell a
9.8826
Å
Cell b
10.1956
Å
Cell c
10.1639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb3Cd4
Cs
4.00 · 22.2%
Rb
6.00 · 33.3%
Cd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.0193
eV/atom
Corrected total energy
-16.9678
eV
Raw total energy
-16.9678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

CsRbCd Rb2Cd3 Cs3Cd2

Computed at

2023-06-30 22:33:54.486265

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: agm005681282).

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 agm005681282
data_agm005681282
_cell_length_a     9.88259
_cell_length_b     10.19558
_cell_length_c     10.16387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.22251
_cell_volume       983.32370
_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 0.58038 0.19347 0.32611 1.00000
  Cs2 Cs 0.91962 0.80653 0.82611 1.00000
  Cs3 Cs 0.41962 0.80653 0.67389 1.00000
  Cs4 Cs 0.08038 0.19347 0.17389 1.00000
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.75156 0.24555 0.81608 1.00000
  Rb4 Rb 0.74844 0.75445 0.31608 1.00000
  Rb5 Rb 0.24844 0.75445 0.18392 1.00000
  Rb6 Rb 0.25156 0.24555 0.68392 1.00000
  Cd1 Cd 0.89084 0.07349 0.52793 1.00000
  Cd2 Cd 0.60916 0.92651 0.02793 1.00000
  Cd3 Cd 0.10916 0.92651 0.47207 1.00000
  Cd4 Cd 0.39084 0.07349 0.97207 1.00000
  Cd5 Cd 0.89081 0.49478 0.10525 1.00000
  Cd6 Cd 0.60919 0.50522 0.60525 1.00000
  Cd7 Cd 0.10919 0.50522 0.89475 1.00000
  Cd8 Cd 0.39081 0.49478 0.39475 1.00000
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