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RbLiCd11

Alexandria ALEX

Alex-ID: agm005695736 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbLiCd11
Alex-ID
agm005695736
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.36
ų
Cell a
5.9200
Å
Cell b
7.9468
Å
Cell c
7.7811
Å
α angle
82.22
°
β angle
67.64
°
γ angle
69.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiCd11
Rb
1.00 · 7.7%
Li
1.00 · 7.7%
Cd
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-13.7654
eV
Raw total energy
-13.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
5.1720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Rb3Cd16 LiCd3 RbCd11

Computed at

2023-06-29 15:32:38.115652

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: agm005695736).

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 agm005695736
data_agm005695736
_cell_length_a     5.92003
_cell_length_b     7.94684
_cell_length_c     7.78107
_cell_angle_alpha  82.21668
_cell_angle_beta   67.64080
_cell_angle_gamma  69.14519
_cell_volume       316.36322
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.28536 0.22835 0.21690 1.00000
  Cd2 Cd 0.71464 0.77165 0.78310 1.00000
  Cd3 Cd 0.49774 0.77165 0.21690 1.00000
  Cd4 Cd 0.50226 0.22835 0.78310 1.00000
  Cd5 Cd 0.36994 0.64242 0.65026 1.00000
  Cd6 Cd 0.63006 0.35758 0.34974 1.00000
  Cd7 Cd 0.97980 0.35758 0.65026 1.00000
  Cd8 Cd 0.02020 0.64242 0.34974 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
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