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RbTl2VBr6

Alexandria ALEX

Alex-ID: agm004936632 · Space group: R3 (#146)

Basic Information

Formula
RbTl2VBr6
Alex-ID
agm004936632
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
375.66
ų
Cell a
7.9953
Å
Cell b
7.9966
Å
Cell c
8.2071
Å
α angle
60.84
°
β angle
60.85
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl2VBr6
Rb
1.00 · 10.0%
Tl
2.00 · 20.0%
V
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-1.0146
eV/atom
Corrected total energy
-35.0016
eV
Raw total energy
-35.0016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
9.3899
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Rb3V2Br9 TlBr VBr3

Computed at

2022-08-03 04:31:48.080602

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: agm004936632).

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 agm004936632
data_agm004936632
_cell_length_a     7.99530
_cell_length_b     7.99656
_cell_length_c     8.20705
_cell_angle_alpha  60.84098
_cell_angle_beta   60.85141
_cell_angle_gamma  59.98325
_cell_volume       375.65673
_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 0.81675 0.81677 0.54963 1.00000
  Tl1 Tl 0.53156 0.53154 0.40542 1.00000
  Tl2 Tl 0.01958 0.01953 0.94139 1.00000
  V1 V 0.32561 0.32562 0.02315 1.00000
  Br1 Br 0.53706 0.21838 0.23554 1.00000
  Br2 Br 0.21819 0.00920 0.23568 1.00000
  Br3 Br 0.00907 0.53722 0.23540 1.00000
  Br4 Br 0.42325 0.64767 0.79630 1.00000
  Br5 Br 0.64773 0.13255 0.79646 1.00000
  Br6 Br 0.13280 0.42312 0.79625 1.00000
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