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Rb3CdSb2

Alexandria ALEX

Alex-ID: agm003422271 · Space group: C2/m (#12)

Basic Information

Formula
Rb3CdSb2
Alex-ID
agm003422271
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
504.90
ų
Cell a
5.1694
Å
Cell b
7.1663
Å
Cell c
16.2219
Å
α angle
64.26
°
β angle
80.83
°
γ angle
68.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CdSb2
Rb
6.00 · 50.0%
Cd
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.3606
eV/atom
Corrected total energy
-28.4689
eV
Raw total energy
-28.4689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
2.1790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1376_spg12

Decomposition

Rb4CdSb2 RbCdSb RbSb

Computed at

2022-02-14 00:50:15.012805

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: agm003422271).

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 agm003422271
data_agm003422271
_cell_length_a     5.16943
_cell_length_b     7.16633
_cell_length_c     16.22188
_cell_angle_alpha  64.26449
_cell_angle_beta   80.83169
_cell_angle_gamma  68.85834
_cell_volume       504.90338
_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
  Rb1 Rb 0.15100 0.96083 0.73717 1.00000
  Rb2 Rb 0.84900 0.03917 0.26283 1.00000
  Rb3 Rb 0.63187 0.76476 0.97150 1.00000
  Rb4 Rb 0.36813 0.23524 0.02850 1.00000
  Rb5 Rb 0.85774 0.70645 0.57808 1.00000
  Rb6 Rb 0.14226 0.29355 0.42192 1.00000
  Cd1 Cd 0.43690 0.37273 0.75347 1.00000
  Cd2 Cd 0.56310 0.62727 0.24653 1.00000
  Sb1 Sb 0.88281 0.39267 0.84171 1.00000
  Sb2 Sb 0.11719 0.60733 0.15829 1.00000
  Sb3 Sb 0.56073 0.29611 0.58243 1.00000
  Sb4 Sb 0.43927 0.70389 0.41757 1.00000
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