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RbNa2H4Cl3O2

Alexandria ALEX

Alex-ID: agm006290902 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbNa2H4Cl3O2
Alex-ID
agm006290902
Elements
5
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
425.72
ų
Cell a
8.8603
Å
Cell b
8.8603
Å
Cell c
11.0826
Å
α angle
54.82
°
β angle
54.82
°
γ angle
38.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2H4Cl3O2
Rb
2.00 · 8.3%
Na
4.00 · 16.7%
H
8.00 · 33.3%
Cl
6.00 · 25.0%
O
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.7440
eV/atom
Corrected total energy
-102.3417
eV
Raw total energy
-99.5326
eV

Electronic Structure

Indirect band gap
4.8303
eV
Direct band gap
4.8822
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2262
μB

Additional Information

Prototype ID

AB2C2D3E4_8_spg1

Decomposition

H2O RbCl NaCl

Computed at

2024-04-07 07:18:33

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: agm006290902).

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 agm006290902
data_agm006290902
_cell_length_a     8.86025
_cell_length_b     8.86025
_cell_length_c     11.08258
_cell_angle_alpha  54.82184
_cell_angle_beta   54.82184
_cell_angle_gamma  38.11357
_cell_volume       425.71577
_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 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.33552 0.66448 0.75000 1.00000
  Na4 Na 0.66448 0.33552 0.25000 1.00000
  H1 H 0.07610 0.56620 0.76108 1.00000
  H2 H 0.56620 0.07610 0.26108 1.00000
  H3 H 0.92390 0.43380 0.23892 1.00000
  H4 H 0.43380 0.92390 0.73892 1.00000
  H5 H 0.32259 0.44592 0.63424 1.00000
  H6 H 0.44592 0.32259 0.13424 1.00000
  H7 H 0.67741 0.55408 0.36576 1.00000
  H8 H 0.55408 0.67741 0.86576 1.00000
  Cl1 Cl 0.88141 0.44021 0.93381 1.00000
  Cl2 Cl 0.44021 0.88141 0.43381 1.00000
  Cl3 Cl 0.11859 0.55979 0.06619 1.00000
  Cl4 Cl 0.55979 0.11859 0.56619 1.00000
  Cl5 Cl 0.82507 0.17493 0.75000 1.00000
  Cl6 Cl 0.17493 0.82507 0.25000 1.00000
  O1 O 0.19026 0.59344 0.67839 1.00000
  O2 O 0.59344 0.19026 0.17839 1.00000
  O3 O 0.80974 0.40656 0.32161 1.00000
  O4 O 0.40656 0.80974 0.82161 1.00000
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