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Rb2AsBrCl6

Alexandria ALEX

Alex-ID: agm004936601 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Rb2AsBrCl6
Alex-ID
agm004936601
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
646.45
ų
Cell a
7.4361
Å
Cell b
7.8153
Å
Cell c
11.1236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AsBrCl6
Rb
4.00 · 20.0%
As
2.00 · 10.0%
Br
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-1.3773
eV/atom
Corrected total energy
-59.1079
eV
Raw total energy
-59.1079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3742
eV
DOS at Fermi level
3.3919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_639_spg59

Decomposition

Rb3As2Cl9 RbBrCl2 AsCl3

Computed at

2022-07-21 23:04:05.782709

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: agm004936601).

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 agm004936601
data_agm004936601
_cell_length_a     7.43609
_cell_length_b     7.81534
_cell_length_c     11.12356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       646.45216
_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 0.50000 0.76583 0.24274 1.00000
  Rb2 Rb 0.00000 0.23417 0.74274 1.00000
  Rb3 Rb 0.50000 0.76583 0.75726 1.00000
  Rb4 Rb 0.00000 0.23417 0.25726 1.00000
  As1 As 0.50000 0.22225 0.50000 1.00000
  As2 As 0.00000 0.77775 0.00000 1.00000
  Br1 Br 0.00000 0.71882 0.50000 1.00000
  Br2 Br 0.50000 0.28118 0.00000 1.00000
  Cl1 Cl 0.50000 0.22363 0.28610 1.00000
  Cl2 Cl 0.50000 0.22363 0.71390 1.00000
  Cl3 Cl 0.00000 0.77637 0.21390 1.00000
  Cl4 Cl 0.00000 0.77637 0.78610 1.00000
  Cl5 Cl 0.27639 0.00587 0.50000 1.00000
  Cl6 Cl 0.72361 0.00587 0.50000 1.00000
  Cl7 Cl 0.27516 0.43566 0.50000 1.00000
  Cl8 Cl 0.72484 0.43566 0.50000 1.00000
  Cl9 Cl 0.77516 0.56434 0.00000 1.00000
  Cl10 Cl 0.22484 0.56434 0.00000 1.00000
  Cl11 Cl 0.22361 0.99413 0.00000 1.00000
  Cl12 Cl 0.77639 0.99413 0.00000 1.00000
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