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Rb(TiBr3)2

Alexandria ALEX

Alex-ID: agm005709447 · Space group: P-31m (#162)

Basic Information

Formula
Rb(TiBr3)2
Alex-ID
agm005709447
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
312.30
ų
Cell a
8.1510
Å
Cell b
6.6514
Å
Cell c
6.6514
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(TiBr3)2
Rb
1.00 · 11.1%
Ti
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-1.2852
eV/atom
Corrected total energy
-38.3610
eV
Raw total energy
-38.3610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
8.4673
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_187_spg162

Decomposition

Rb3Ti2Br9 TiBr2 TiBr3

Computed at

2023-07-09 19:00:03.901154

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: agm005709447).

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 agm005709447
data_agm005709447
_cell_length_a     8.15101
_cell_length_b     6.65142
_cell_length_c     6.65142
_cell_angle_alpha  119.99985
_cell_angle_beta   90.00020
_cell_angle_gamma  90.00021
_cell_volume       312.30007
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.66667 0.33333 1.00000
  Ti2 Ti 0.50000 0.33333 0.66667 1.00000
  Br1 Br 0.68657 0.64750 0.64750 1.00000
  Br2 Br 0.31343 0.64749 1.00000 1.00000
  Br3 Br 0.31343 1.00000 0.64749 1.00000
  Br4 Br 0.68657 0.35251 0.00000 1.00000
  Br5 Br 0.31343 0.35250 0.35250 1.00000
  Br6 Br 0.68657 0.00000 0.35251 1.00000
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