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RbTcBr6

Alexandria ALEX

Alex-ID: agm005730879 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbTcBr6
Alex-ID
agm005730879
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.34
ų
Cell a
9.7531
Å
Cell b
6.4779
Å
Cell c
6.7746
Å
α angle
99.77
°
β angle
121.00
°
γ angle
115.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTcBr6
Rb
1.00 · 12.5%
Tc
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.6410
eV/atom
Corrected total energy
-26.4985
eV
Raw total energy
-26.4985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.5286
Total magnetisation
1.9781
μB

Additional Information

Prototype ID

ABC6_437_spg12

Decomposition

Rb2TcBr6 TcBr4 Br

Computed at

2023-07-24 17:20:57.240468

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: agm005730879).

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 agm005730879
data_agm005730879
_cell_length_a     9.75313
_cell_length_b     6.47789
_cell_length_c     6.77465
_cell_angle_alpha  99.77000
_cell_angle_beta   120.99663
_cell_angle_gamma  115.36880
_cell_volume       286.34026
_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
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.84586 0.13437 0.35563 1.00000
  Br2 Br 0.49023 0.77874 0.64437 1.00000
  Br3 Br 0.50977 0.22126 0.35563 1.00000
  Br4 Br 0.15414 0.86563 0.64437 1.00000
  Br5 Br 0.34648 0.58068 0.00000 1.00000
  Br6 Br 0.65352 0.41932 1.00000 1.00000
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