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Rb4Cl4O3

Alexandria ALEX

Alex-ID: agm005708525 · Space group: Amm2 (#38)

Basic Information

Formula
Rb4Cl4O3
Alex-ID
agm005708525
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
377.40
ų
Cell a
5.3844
Å
Cell b
5.9780
Å
Cell c
13.1318
Å
α angle
90.03
°
β angle
90.00
°
γ angle
116.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Cl4O3
Rb
4.00 · 36.4%
Cl
4.00 · 36.4%
O
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-1.6618
eV/atom
Corrected total energy
-42.0399
eV
Raw total energy
-39.9330
eV

Electronic Structure

Indirect band gap
0.4728
eV
Direct band gap
0.5408
eV
DOS at Fermi level
-1.8469
Total magnetisation
0.3763
μB

Additional Information

Prototype ID

A3B4C4_195_spg187

Decomposition

RbClO4 RbCl

Computed at

2023-06-29 23:25:43.597547

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: agm005708525).

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 agm005708525
data_agm005708525
_cell_length_a     5.38440
_cell_length_b     5.97803
_cell_length_c     13.13180
_cell_angle_alpha  90.03157
_cell_angle_beta   90.00000
_cell_angle_gamma  116.76610
_cell_volume       377.39768
_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 0.68890 0.37780 0.75133 1.00000
  Rb2 Rb 0.68855 0.37710 0.24825 1.00000
  Rb3 Rb 0.00171 0.00341 0.49973 1.00000
  Rb4 Rb 0.00433 0.00865 0.99974 1.00000
  Cl1 Cl 0.68554 0.37109 0.49978 1.00000
  Cl2 Cl 0.68884 0.37767 0.99983 1.00000
  Cl3 Cl 0.00366 0.00733 0.74815 1.00000
  Cl4 Cl 0.00329 0.00658 0.25129 1.00000
  O1 O 0.36586 0.73172 0.08519 1.00000
  O2 O 0.36573 0.73146 0.91608 1.00000
  O3 O 0.30208 0.60417 0.00064 1.00000
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