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CsRbCd

Alexandria ALEX

Alex-ID: agm069948511 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsRbCd
Alex-ID
agm069948511
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.09
ų
Cell a
8.5862
Å
Cell b
8.5862
Å
Cell c
11.0747
Å
α angle
55.54
°
β angle
124.46
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbCd
Cs
2.00 · 33.3%
Rb
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.0172
eV/atom
Corrected total energy
-5.5984
eV
Raw total energy
-5.5984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
4.3134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_354_spg1

Decomposition

CsRbCd

Computed at

2025-04-16 04:13:29

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: agm069948511).

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 agm069948511
data_agm069948511
_cell_length_a     8.58624
_cell_length_b     8.58624
_cell_length_c     11.07472
_cell_angle_alpha  55.54231
_cell_angle_beta   124.45769
_cell_angle_gamma  143.02806
_cell_volume       394.08807
_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 0.67928 0.32072 0.09120 1.00000
  Cs2 Cs 0.32072 0.67928 0.90880 1.00000
  Rb1 Rb 0.08398 0.91602 0.37765 1.00000
  Rb2 Rb 0.91602 0.08398 0.62235 1.00000
  Cd1 Cd 0.39992 0.60008 0.35096 1.00000
  Cd2 Cd 0.60008 0.39992 0.64904 1.00000
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