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Rb2Cr(BrCl)2

Alexandria ALEX

Alex-ID: agm005487313 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Cr(BrCl)2
Alex-ID
agm005487313
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.21
ų
Cell a
9.2293
Å
Cell b
9.2293
Å
Cell c
9.2293
Å
α angle
147.98
°
β angle
147.98
°
γ angle
45.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cr(BrCl)2
Rb
2.00 · 28.6%
Cr
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-1.6057
eV/atom
Corrected total energy
-28.6520
eV
Raw total energy
-28.6520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
0.8261
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Rb3Cr2Br9 Rb3Cr2Cl9 RbBr Cr

Computed at

2023-03-17 22:51:48.401426

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: agm005487313).

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 agm005487313
data_agm005487313
_cell_length_a     9.22935
_cell_length_b     9.22935
_cell_length_c     9.22935
_cell_angle_alpha  147.98404
_cell_angle_beta   147.98404
_cell_angle_gamma  45.90892
_cell_volume       220.21332
_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 0.63602 0.63602 0.00000 1.00000
  Rb2 Rb 0.36398 0.36398 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.84530 0.84530 0.00000 1.00000
  Br2 Br 0.15470 0.15470 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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