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RbTiBr2

Alexandria ALEX

Alex-ID: agm002898136 · Space group: I-42d (#122)

Basic Information

Formula
RbTiBr2
Alex-ID
agm002898136
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
321.25
ų
Cell a
6.7980
Å
Cell b
6.7980
Å
Cell c
8.4517
Å
α angle
66.29
°
β angle
66.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiBr2
Br
4.00 · 50.0%
Rb
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6007
eV/atom
Formation energy
-0.6971
eV/atom
Corrected total energy
-29.9929
eV
Raw total energy
-29.9929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
6.6230
Total magnetisation
5.8020
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

TiBr2 Ti RbBr

Computed at

2016-03-15 23:17:50

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: agm002898136).

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 agm002898136
data_agm002898136
_cell_length_a     6.79798
_cell_length_b     6.79798
_cell_length_c     8.45168
_cell_angle_alpha  66.28623
_cell_angle_beta   66.28623
_cell_angle_gamma  90.00000
_cell_volume       321.25080
_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
  Br1 Br 0.52494 0.12500 0.25000 1.00000
  Br2 Br 0.22506 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.47506 0.75000 1.00000
  Br4 Br 0.87500 0.77494 0.75000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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