Navigation

HEAS Data Platform · Materials Science Database

RbNiBr5

Alexandria ALEX

Alex-ID: agm005779117 · Space group: Imm2 (#44)

Basic Information

Formula
RbNiBr5
Alex-ID
agm005779117
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
248.58
ų
Cell a
7.3441
Å
Cell b
6.8868
Å
Cell c
6.8868
Å
α angle
76.68
°
β angle
57.78
°
γ angle
57.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNiBr5
Rb
1.00 · 14.3%
Ni
1.00 · 14.3%
Br
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.5410
eV/atom
Corrected total energy
-18.9028
eV
Raw total energy
-18.9028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1480
eV
DOS at Fermi level
5.2451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_708_spg44

Decomposition

RbBr3 NiBr2

Computed at

2023-07-17 14:00:00.971487

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: agm005779117).

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 agm005779117
data_agm005779117
_cell_length_a     7.34415
_cell_length_b     6.88679
_cell_length_c     6.88679
_cell_angle_alpha  76.68470
_cell_angle_beta   57.77774
_cell_angle_gamma  57.77774
_cell_volume       248.57760
_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 0.73142 0.00000 0.00000 1.00000
  Ni1 Ni 0.65458 0.50000 0.50000 1.00000
  Br1 Br 0.96232 0.20282 0.20282 1.00000
  Br2 Br 0.97194 0.50000 0.50000 1.00000
  Br3 Br 0.36797 0.79718 0.79718 1.00000
  Br4 Br 0.42124 0.30948 0.69052 1.00000
  Br5 Br 0.42124 0.69052 0.30948 1.00000
Get direct link