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Rb2NaCl4

Alexandria ALEX

Alex-ID: agm096375446 · Space group: P-1 (#2)

Basic Information

Formula
Rb2NaCl4
Alex-ID
agm096375446
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.99
ų
Cell a
4.3552
Å
Cell b
7.3339
Å
Cell c
8.2239
Å
α angle
112.22
°
β angle
93.82
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaCl4
Rb
2.00 · 28.6%
Na
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-1.8567
eV/atom
Corrected total energy
-21.2664
eV
Raw total energy
-21.2664
eV

Electronic Structure

Indirect band gap
0.5950
eV
Direct band gap
0.7137
eV
DOS at Fermi level
-0.2838
Total magnetisation
0.9640
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

RbCl3 NaCl RbCl

Computed at

2025-04-12 05:18:13

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: agm096375446).

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 agm096375446
data_agm096375446
_cell_length_a     4.35524
_cell_length_b     7.33393
_cell_length_c     8.22386
_cell_angle_alpha  112.21626
_cell_angle_beta   93.82181
_cell_angle_gamma  104.92273
_cell_volume       230.99262
_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 0.86944 0.83754 0.92876 1.00000
  Rb2 Rb 0.55926 0.16250 0.49938 1.00000
  Na1 Na 0.21366 0.50038 0.21476 1.00000
  Cl1 Cl 0.20226 0.58799 0.59641 1.00000
  Cl2 Cl 0.87503 0.79338 0.31257 1.00000
  Cl3 Cl 0.22795 0.41091 0.83267 1.00000
  Cl4 Cl 0.55240 0.20730 0.11545 1.00000
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