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Rb2NiBr4

Alexandria ALEX

Alex-ID: agm017685996 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2NiBr4
Alex-ID
agm017685996
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.62
ų
Cell a
7.1378
Å
Cell b
7.1378
Å
Cell c
7.1378
Å
α angle
115.16
°
β angle
115.16
°
γ angle
98.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NiBr4
Rb
2.00 · 28.6%
Ni
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-1.1269
eV/atom
Corrected total energy
-22.2987
eV
Raw total energy
-22.2987
eV

Electronic Structure

Indirect band gap
0.4299
eV
Direct band gap
0.4299
eV
DOS at Fermi level
1.1042
Total magnetisation
0.1550
μB

Additional Information

Prototype ID

AB2C4_34_spg121

Decomposition

NiBr2 RbBr

Computed at

2025-04-18 19:17:24

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: agm017685996).

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 agm017685996
data_agm017685996
_cell_length_a     7.13783
_cell_length_b     7.13783
_cell_length_c     7.13783
_cell_angle_alpha  115.16073
_cell_angle_beta   115.16073
_cell_angle_gamma  98.60849
_cell_volume       272.61617
_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 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.21747 0.78253 0.00000 1.00000
  Br2 Br 0.78253 0.21747 0.00000 1.00000
  Br3 Br 0.21747 0.21747 0.43495 1.00000
  Br4 Br 0.78253 0.78253 0.56505 1.00000
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