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Rb2Cr(BrF)2

Alexandria ALEX

Alex-ID: agm024669464 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Cr(BrF)2
Alex-ID
agm024669464
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.28
ų
Cell a
6.9934
Å
Cell b
6.9934
Å
Cell c
7.7886
Å
α angle
60.76
°
β angle
119.24
°
γ angle
144.86
°

Composition

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

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-2.1954
eV/atom
Corrected total energy
-33.1133
eV
Raw total energy
-31.1002
eV

Electronic Structure

Indirect band gap
2.1629
eV
Direct band gap
2.1831
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2_474_spg5

Decomposition

Rb2Cr3(BrF3)2 RbBr

Computed at

2025-01-17 22:57:27

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: agm024669464).

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 agm024669464
data_agm024669464
_cell_length_a     6.99344
_cell_length_b     6.99344
_cell_length_c     7.78856
_cell_angle_alpha  60.75999
_cell_angle_beta   119.24001
_cell_angle_gamma  144.86074
_cell_volume       188.28178
_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 0.81252 0.18748 0.27326 1.00000
  Rb2 Rb 0.18748 0.81252 0.72674 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.45366 0.54634 0.72043 1.00000
  Br2 Br 0.54634 0.45366 0.27957 1.00000
  F1 F 0.83499 0.16501 0.92974 1.00000
  F2 F 0.16501 0.83499 0.07026 1.00000
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