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Rb2NbTlBr6

Alexandria ALEX

Alex-ID: agm004936624 · Space group: R-3m (#166)

Basic Information

Formula
Rb2NbTlBr6
Alex-ID
agm004936624
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
825.66
ų
Cell a
7.7353
Å
Cell b
7.7353
Å
Cell c
16.5478
Å
α angle
76.48
°
β angle
76.48
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NbTlBr6
Rb
4.00 · 20.0%
Nb
2.00 · 10.0%
Tl
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-1.1709
eV/atom
Corrected total energy
-72.2347
eV
Raw total energy
-72.2347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4293
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_629_spg166

Decomposition

Rb2NbBr6 Rb2(NbBr3)3 RbTl3Br4 RbTlBr2

Computed at

2023-01-10 08:46:26.041355

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: agm004936624).

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 agm004936624
data_agm004936624
_cell_length_a     7.73526
_cell_length_b     7.73526
_cell_length_c     16.54779
_cell_angle_alpha  76.48352
_cell_angle_beta   76.48352
_cell_angle_gamma  60.00000
_cell_volume       825.65583
_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 0.85814 0.85814 0.42558 1.00000
  Rb2 Rb 0.14186 0.14186 0.57442 1.00000
  Rb3 Rb 0.69023 0.69023 0.92930 1.00000
  Rb4 Rb 0.30977 0.30977 0.07070 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.58335 0.58335 0.24996 1.00000
  Tl2 Tl 0.41665 0.41665 0.75004 1.00000
  Br1 Br 0.85708 0.37052 0.40189 1.00000
  Br2 Br 0.37052 0.85708 0.40189 1.00000
  Br3 Br 0.37052 0.37052 0.40189 1.00000
  Br4 Br 0.14292 0.62948 0.59811 1.00000
  Br5 Br 0.62948 0.14292 0.59811 1.00000
  Br6 Br 0.62948 0.62948 0.59811 1.00000
  Br7 Br 0.71129 0.19310 0.90251 1.00000
  Br8 Br 0.19310 0.71129 0.90251 1.00000
  Br9 Br 0.19310 0.19310 0.90251 1.00000
  Br10 Br 0.28871 0.80690 0.09749 1.00000
  Br11 Br 0.80690 0.28871 0.09749 1.00000
  Br12 Br 0.80690 0.80690 0.09749 1.00000
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