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Rb2CaNiBr6

Alexandria ALEX

Alex-ID: agm004480368 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb2CaNiBr6
Alex-ID
agm004480368
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
322.88
ų
Cell a
7.6991
Å
Cell b
7.6991
Å
Cell c
7.7011
Å
α angle
60.01
°
β angle
60.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaNiBr6
Ni
1.00 · 10.0%
Ca
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-1.3638
eV/atom
Corrected total energy
-33.3963
eV
Raw total energy
-33.3963
eV

Electronic Structure

Indirect band gap
0.8007
eV
Direct band gap
0.8351
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb4CaBr6 RbCaBr3 NiBr2

Computed at

2017-08-18 19:50:28

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: agm004480368).

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 agm004480368
data_agm004480368
_cell_length_a     7.69913
_cell_length_b     7.69913
_cell_length_c     7.70113
_cell_angle_alpha  60.00858
_cell_angle_beta   60.00858
_cell_angle_gamma  90.00000
_cell_volume       322.87605
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.23621 0.23621 0.52758 1.00000
  Br2 Br 0.76379 0.76379 0.47242 1.00000
  Br3 Br 0.23615 0.23615 0.00000 1.00000
  Br4 Br 0.76385 0.76385 0.00000 1.00000
  Br5 Br 0.76385 0.23615 0.00000 1.00000
  Br6 Br 0.23615 0.76385 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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