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Rb5(NbCl6)2

Alexandria ALEX

Alex-ID: agm005672107 · Space group: C2/m (#12)

Basic Information

Formula
Rb5(NbCl6)2
Alex-ID
agm005672107
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
694.46
ų
Cell a
7.1392
Å
Cell b
9.8747
Å
Cell c
11.0877
Å
α angle
106.43
°
β angle
90.00
°
γ angle
111.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(NbCl6)2
Rb
5.00 · 26.3%
Nb
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-1.9194
eV/atom
Corrected total energy
-76.4919
eV
Raw total energy
-76.4919
eV

Electronic Structure

Indirect band gap
0.0726
eV
Direct band gap
0.0841
eV
DOS at Fermi level
5.4641
Total magnetisation
1.1895
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Rb2NbCl6 Rb2(NbCl3)3 RbCl

Computed at

2023-06-23 05:23:30.426641

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: agm005672107).

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 agm005672107
data_agm005672107
_cell_length_a     7.13923
_cell_length_b     9.87466
_cell_length_c     11.08770
_cell_angle_alpha  106.42852
_cell_angle_beta   90.00000
_cell_angle_gamma  111.19188
_cell_volume       694.45882
_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 0.29971 0.59942 0.61287 1.00000
  Rb2 Rb 0.30696 0.61391 0.17984 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.69304 0.38609 0.82016 1.00000
  Rb5 Rb 0.70029 0.40058 0.38713 1.00000
  Nb1 Nb 0.71123 0.00000 0.00000 1.00000
  Nb2 Nb 0.28877 0.00000 0.00000 1.00000
  Cl1 Cl 0.00289 0.00577 0.14713 1.00000
  Cl2 Cl 0.12836 0.72811 0.93781 1.00000
  Cl3 Cl 0.59975 0.72811 0.93781 1.00000
  Cl4 Cl 0.09488 0.69517 0.41310 1.00000
  Cl5 Cl 0.60030 0.69517 0.41310 1.00000
  Cl6 Cl 0.49693 0.99386 0.82242 1.00000
  Cl7 Cl 0.50307 0.00614 0.17758 1.00000
  Cl8 Cl 0.90512 0.30483 0.58690 1.00000
  Cl9 Cl 0.39970 0.30483 0.58690 1.00000
  Cl10 Cl 0.87164 0.27189 0.06219 1.00000
  Cl11 Cl 0.40025 0.27189 0.06219 1.00000
  Cl12 Cl 0.99711 0.99423 0.85287 1.00000
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