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Rb2NbBrCl6

Alexandria ALEX

Alex-ID: agm004955431 · Space group: P1 (#1)

Basic Information

Formula
Rb2NbBrCl6
Alex-ID
agm004955431
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
402.97
ų
Cell a
6.9737
Å
Cell b
9.6814
Å
Cell c
9.7727
Å
α angle
69.02
°
β angle
63.19
°
γ angle
43.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NbBrCl6
Rb
2.00 · 20.0%
Nb
1.00 · 10.0%
Br
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-1.8342
eV/atom
Corrected total energy
-39.5431
eV
Raw total energy
-39.5431
eV

Electronic Structure

Indirect band gap
0.5937
eV
Direct band gap
0.5937
eV
DOS at Fermi level
-0.5236
Total magnetisation
0.1080
μB

Additional Information

Prototype ID

ABC2D6_742_spg1

Decomposition

RbNbCl6 RbBr

Computed at

2022-07-22 03:32:44.834139

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: agm004955431).

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 agm004955431
data_agm004955431
_cell_length_a     6.97368
_cell_length_b     9.68138
_cell_length_c     9.77266
_cell_angle_alpha  69.02140
_cell_angle_beta   63.18589
_cell_angle_gamma  43.24511
_cell_volume       402.96864
_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 0.45573 0.38961 0.50460 1.00000
  Rb2 Rb 0.19701 0.89256 0.05734 1.00000
  Nb1 Nb 0.29573 0.35440 0.00406 1.00000
  Br1 Br 0.93014 0.89658 0.43340 1.00000
  Cl1 Cl 0.45223 0.41174 0.13448 1.00000
  Cl2 Cl 0.48065 0.04683 0.14900 1.00000
  Cl3 Cl 0.83051 0.52519 0.19576 1.00000
  Cl4 Cl 0.11367 0.66260 0.85717 1.00000
  Cl5 Cl 0.76080 0.18688 0.80913 1.00000
  Cl6 Cl 0.14514 0.29522 0.87026 1.00000
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