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Rb2Tc(IBr2)2

Alexandria ALEX

Alex-ID: agm004565263 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Tc(IBr2)2
Alex-ID
agm004565263
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.66
ų
Cell a
7.9014
Å
Cell b
7.7902
Å
Cell c
7.7902
Å
α angle
60.42
°
β angle
60.30
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tc(IBr2)2
Rb
2.00 · 22.2%
Tc
1.00 · 11.1%
I
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.9465
eV/atom
Corrected total energy
-30.6111
eV
Raw total energy
-30.6111
eV

Electronic Structure

Indirect band gap
0.9684
eV
Direct band gap
0.9918
eV
DOS at Fermi level
-0.0404
Total magnetisation
3.0090
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Rb2TcI6 Rb2TcBr6

Computed at

2022-06-19 11:23:23.317555

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: agm004565263).

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 agm004565263
data_agm004565263
_cell_length_a     7.90144
_cell_length_b     7.79015
_cell_length_c     7.79015
_cell_angle_alpha  60.41637
_cell_angle_beta   60.29870
_cell_angle_gamma  60.29870
_cell_volume       341.65631
_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 0.27147 0.74712 0.74712 1.00000
  Rb2 Rb 0.72853 0.25288 0.25288 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  I1 I 0.21703 0.24838 0.24838 1.00000
  I2 I 0.78297 0.75162 0.75162 1.00000
  Br1 Br 0.29197 0.75243 0.21063 1.00000
  Br2 Br 0.70803 0.78937 0.24757 1.00000
  Br3 Br 0.70803 0.24757 0.78937 1.00000
  Br4 Br 0.29197 0.21063 0.75243 1.00000
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