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RbZrBr5

Alexandria ALEX

Alex-ID: agm005752865 · Space group: C2/c (#15)

Basic Information

Formula
RbZrBr5
Alex-ID
agm005752865
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
596.14
ų
Cell a
8.5288
Å
Cell b
8.5288
Å
Cell c
11.3313
Å
α angle
82.91
°
β angle
116.58
°
γ angle
124.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZrBr5
Rb
2.00 · 14.3%
Zr
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-1.4676
eV/atom
Corrected total energy
-56.3066
eV
Raw total energy
-56.3066
eV

Electronic Structure

Indirect band gap
2.3646
eV
Direct band gap
2.4311
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

RbZr2Br9 Rb2ZrBr6

Computed at

2023-07-13 22:12:33.466846

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: agm005752865).

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 agm005752865
data_agm005752865
_cell_length_a     8.52879
_cell_length_b     8.52879
_cell_length_c     11.33129
_cell_angle_alpha  82.91137
_cell_angle_beta   116.57528
_cell_angle_gamma  124.72077
_cell_volume       596.13776
_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 0.77277 0.52277 0.25000 1.00000
  Rb2 Rb 0.22723 0.47723 0.75000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.74451 0.90822 0.10276 1.00000
  Br2 Br 0.17021 0.89356 0.53285 1.00000
  Br3 Br 0.69455 0.35825 0.60276 1.00000
  Br4 Br 0.33221 0.08221 0.25000 1.00000
  Br5 Br 0.86071 0.63736 0.96715 1.00000
  Br6 Br 0.13929 0.36264 0.03285 1.00000
  Br7 Br 0.66779 0.91779 0.75000 1.00000
  Br8 Br 0.30545 0.64175 0.39724 1.00000
  Br9 Br 0.82979 0.10644 0.46715 1.00000
  Br10 Br 0.25549 0.09178 0.89724 1.00000
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