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Rb12Li(ClO)4

Alexandria ALEX

Alex-ID: agm005252533 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Rb12Li(ClO)4
Alex-ID
agm005252533
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
725.43
ų
Cell a
8.5860
Å
Cell b
8.8965
Å
Cell c
9.5123
Å
α angle
92.33
°
β angle
87.79
°
γ angle
90.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12Li(ClO)4
Rb
12.00 · 57.1%
Li
1.00 · 4.8%
Cl
4.00 · 19.0%
O
4.00 · 19.0%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-1.5093
eV/atom
Corrected total energy
-70.0690
eV
Raw total energy
-67.2599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1876
eV
DOS at Fermi level
2.7398
Total magnetisation
0.4368
μB

Additional Information

Prototype ID

AB4C4D12_48_spg1

Decomposition

Rb8Cl2O3 Rb4Cl2O Rb3O Li2O

Computed at

2023-05-09 01:13:09.101769

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: agm005252533).

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 agm005252533
data_agm005252533
_cell_length_a     8.58600
_cell_length_b     8.89653
_cell_length_c     9.51235
_cell_angle_alpha  92.32994
_cell_angle_beta   87.79120
_cell_angle_gamma  90.65444
_cell_volume       725.43152
_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 0.99699 0.61328 0.70189 1.00000
  Rb2 Rb 0.39220 0.81052 0.46311 1.00000
  Rb3 Rb 0.17936 0.74296 0.04393 1.00000
  Rb4 Rb 0.21457 0.34242 0.96128 1.00000
  Rb5 Rb 0.20910 0.22334 0.53485 1.00000
  Rb6 Rb 0.50480 0.97807 0.78989 1.00000
  Rb7 Rb 0.51462 0.13157 0.21342 1.00000
  Rb8 Rb 0.69701 0.69610 0.04263 1.00000
  Rb9 Rb 0.60508 0.39431 0.52518 1.00000
  Rb10 Rb 0.80424 0.29512 0.84847 1.00000
  Rb11 Rb 0.82956 0.04980 0.49046 1.00000
  Rb12 Rb 0.97364 0.44320 0.28473 1.00000
  Li1 Li 0.90577 0.02367 0.02156 1.00000
  Cl1 Cl 0.09795 0.00880 0.81243 1.00000
  Cl2 Cl 0.41024 0.60129 0.76977 1.00000
  Cl3 Cl 0.38793 0.50435 0.24082 1.00000
  Cl4 Cl 0.10034 0.07997 0.20324 1.00000
  O1 O 0.96928 0.52652 0.98741 1.00000
  O2 O 0.91100 0.35083 0.56229 1.00000
  O3 O 0.70071 0.01420 0.00433 1.00000
  O4 O 0.51225 0.08637 0.51021 1.00000
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