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Rb4CoBr8

Alexandria ALEX

Alex-ID: agm097624968 · Space group: Pm (#6)

Basic Information

Formula
Rb4CoBr8
Alex-ID
agm097624968
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
580.83
ų
Cell a
4.5713
Å
Cell b
12.9198
Å
Cell c
10.5696
Å
α angle
68.51
°
β angle
89.75
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4CoBr8
Rb
4.00 · 30.8%
Co
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-1.1125
eV/atom
Corrected total energy
-38.8394
eV
Raw total energy
-38.8394
eV

Electronic Structure

Indirect band gap
0.3649
eV
Direct band gap
0.3649
eV
DOS at Fermi level
1.1454
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C8_1261_spg6

Decomposition

Rb3Co2Br9 RbBr3 RbBr

Computed at

2025-06-13 02:42:53

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: agm097624968).

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 agm097624968
data_agm097624968
_cell_length_a     4.57135
_cell_length_b     12.91977
_cell_length_c     10.56957
_cell_angle_alpha  68.50552
_cell_angle_beta   89.75167
_cell_angle_gamma  89.81316
_cell_volume       580.82575
_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 0.72909 0.81155 0.16687 1.00000
  Rb2 Rb 0.23158 0.43163 0.06377 1.00000
  Rb3 Rb 0.72967 0.44309 0.48048 1.00000
  Rb4 Rb 0.23033 0.08294 0.45573 1.00000
  Co1 Co 0.22988 0.06094 0.84967 1.00000
  Br1 Br 0.22790 0.03390 0.08143 1.00000
  Br2 Br 0.23039 0.60358 0.24534 1.00000
  Br3 Br 0.73309 0.68087 0.63064 1.00000
  Br4 Br 0.22998 0.23791 0.67592 1.00000
  Br5 Br 0.73244 0.88056 0.45208 1.00000
  Br6 Br 0.73054 0.27620 0.28773 1.00000
  Br7 Br 0.73406 0.47806 0.79906 1.00000
  Br8 Br 0.73106 0.97877 0.81129 1.00000
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