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Rb2Tc(BrCl2)2

Alexandria ALEX

Alex-ID: agm004565293 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Tc(BrCl2)2
Alex-ID
agm004565293
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
285.63
ų
Cell a
7.4163
Å
Cell b
7.3807
Å
Cell c
7.3807
Å
α angle
60.28
°
β angle
59.85
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tc(BrCl2)2
Rb
2.00 · 22.2%
Tc
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.5196
eV/atom
Corrected total energy
-34.3389
eV
Raw total energy
-34.3389
eV

Electronic Structure

Indirect band gap
1.1683
eV
Direct band gap
1.1890
eV
DOS at Fermi level
-0.0080
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Rb2TcBr6 Rb2TcCl6

Computed at

2022-06-20 08:33:55.084030

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: agm004565293).

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 agm004565293
data_agm004565293
_cell_length_a     7.41629
_cell_length_b     7.38071
_cell_length_c     7.38071
_cell_angle_alpha  60.28356
_cell_angle_beta   59.85050
_cell_angle_gamma  59.85050
_cell_volume       285.62797
_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 0.25148 0.75016 0.75016 1.00000
  Rb2 Rb 0.74852 0.24984 0.24984 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.25053 0.24460 0.24460 1.00000
  Br2 Br 0.74947 0.75540 0.75540 1.00000
  Cl1 Cl 0.27570 0.77066 0.22447 1.00000
  Cl2 Cl 0.72430 0.77553 0.22934 1.00000
  Cl3 Cl 0.72430 0.22934 0.77553 1.00000
  Cl4 Cl 0.27570 0.22447 0.77066 1.00000
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