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Rb3Na2Br3Cl2

Alexandria ALEX

Alex-ID: agm004487656 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb3Na2Br3Cl2
Alex-ID
agm004487656
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
389.19
ų
Cell a
5.0278
Å
Cell b
5.0278
Å
Cell c
15.8011
Å
α angle
99.15
°
β angle
99.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Na2Br3Cl2
Rb
3.00 · 30.0%
Na
2.00 · 20.0%
Br
3.00 · 30.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-1.8316
eV/atom
Corrected total energy
-31.3828
eV
Raw total energy
-31.3828
eV

Electronic Structure

Indirect band gap
3.7265
eV
Direct band gap
3.7268
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2314
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

RbBr NaCl

Computed at

2022-06-17 13:35:58.682887

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: agm004487656).

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 agm004487656
data_agm004487656
_cell_length_a     5.02783
_cell_length_b     5.02783
_cell_length_c     15.80106
_cell_angle_alpha  99.15454
_cell_angle_beta   99.15454
_cell_angle_gamma  90.00000
_cell_volume       389.19448
_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 0.88927 0.88927 0.77854 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.11073 0.11073 0.22146 1.00000
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.61590 0.61590 0.23180 1.00000
  Br2 Br 0.38410 0.38410 0.76820 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.78058 0.78058 0.56115 1.00000
  Cl2 Cl 0.21942 0.21942 0.43885 1.00000
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