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RbCrBr3

Alexandria ALEX

Alex-ID: agm002145294 · Space group: P6_3/mmc (#194)

Basic Information

Formula
RbCrBr3
Alex-ID
agm002145294
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
317.67
ų
Cell a
6.4471
Å
Cell b
7.5435
Å
Cell c
7.5427
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCrBr3
Cr
2.00 · 20.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-1.0811
eV/atom
Corrected total energy
-42.0306
eV
Raw total energy
-42.0306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
4.8800
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Rb3Cr2Br9 Cr

Computed at

2017-04-11 14:56:27

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: agm002145294).

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 agm002145294
data_agm002145294
_cell_length_a     6.44707
_cell_length_b     7.54349
_cell_length_c     7.54266
_cell_angle_alpha  120.00364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.66842
_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
  Cr1 Cr 0.48818 1.00000 1.00000 1.00000
  Cr2 Cr 0.98818 0.00000 0.00000 1.00000
  Br1 Br 0.73799 0.32412 0.16210 1.00000
  Br2 Br 0.23799 0.16207 0.32414 1.00000
  Br3 Br 0.73799 0.83793 0.67586 1.00000
  Br4 Br 0.23799 0.67588 0.83790 1.00000
  Br5 Br 0.23799 0.16203 0.83790 1.00000
  Br6 Br 0.73799 0.83797 0.16210 1.00000
  Rb1 Rb 0.73794 0.33336 0.66672 1.00000
  Rb2 Rb 0.23794 0.66664 0.33328 1.00000
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