Navigation

HEAS Data Platform · Materials Science Database

Rb2Ti2Br7

Alexandria ALEX

Alex-ID: agm003326041 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ti2Br7
Alex-ID
agm003326041
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
449.28
ų
Cell a
7.5295
Å
Cell b
8.8152
Å
Cell c
8.8152
Å
α angle
126.64
°
β angle
97.49
°
γ angle
97.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ti2Br7
Rb
2.00 · 18.2%
Ti
2.00 · 18.2%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-1.2755
eV/atom
Corrected total energy
-43.4656
eV
Raw total energy
-43.4656
eV

Electronic Structure

Indirect band gap
0.3447
eV
Direct band gap
0.3628
eV
DOS at Fermi level
0.7991
Total magnetisation
1.0042
μB

Additional Information

Prototype ID

A2B2C7_323_spg12

Decomposition

Rb3Ti2Br9 TiBr2 RbBr

Computed at

2022-01-22 14:21:37.014270

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: agm003326041).

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 agm003326041
data_agm003326041
_cell_length_a     7.52953
_cell_length_b     8.81518
_cell_length_c     8.81518
_cell_angle_alpha  126.63946
_cell_angle_beta   97.48852
_cell_angle_gamma  97.48852
_cell_volume       449.27717
_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 0.50000 0.30771 0.69229 1.00000
  Rb2 Rb 0.50000 0.69229 0.30771 1.00000
  Ti1 Ti 0.91269 0.31095 0.31095 1.00000
  Ti2 Ti 0.08731 0.68905 0.68905 1.00000
  Br1 Br 0.21590 0.91244 0.61622 1.00000
  Br2 Br 0.78410 0.38378 0.08756 1.00000
  Br3 Br 0.78410 0.08756 0.38378 1.00000
  Br4 Br 0.21590 0.61622 0.91244 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
  Br6 Br 0.74624 0.55498 0.55498 1.00000
  Br7 Br 0.25376 0.44502 0.44502 1.00000
Get direct link