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RbTcBr5

Alexandria ALEX

Alex-ID: agm005752837 · Space group: C2/c (#15)

Basic Information

Formula
RbTcBr5
Alex-ID
agm005752837
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
548.17
ų
Cell a
8.3373
Å
Cell b
8.3373
Å
Cell c
10.7732
Å
α angle
83.27
°
β angle
119.10
°
γ angle
121.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTcBr5
Rb
2.00 · 14.3%
Tc
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.7393
eV/atom
Corrected total energy
-49.7464
eV
Raw total energy
-49.7464
eV

Electronic Structure

Indirect band gap
0.7257
eV
Direct band gap
0.7576
eV
DOS at Fermi level
-0.4482
Total magnetisation
5.9733
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

Rb2TcBr6 TcBr4

Computed at

2023-07-13 21:00:26.940926

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: agm005752837).

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 agm005752837
data_agm005752837
_cell_length_a     8.33726
_cell_length_b     8.33726
_cell_length_c     10.77315
_cell_angle_alpha  83.27151
_cell_angle_beta   119.10206
_cell_angle_gamma  121.52884
_cell_volume       548.17173
_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 0.77114 0.52114 0.25000 1.00000
  Rb2 Rb 0.22886 0.47886 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.76913 0.92266 0.11077 1.00000
  Br2 Br 0.18414 0.91605 0.52732 1.00000
  Br3 Br 0.68811 0.34164 0.61077 1.00000
  Br4 Br 0.35037 0.10037 0.25000 1.00000
  Br5 Br 0.88874 0.65683 0.97268 1.00000
  Br6 Br 0.11126 0.34317 0.02732 1.00000
  Br7 Br 0.64963 0.89963 0.75000 1.00000
  Br8 Br 0.31189 0.65836 0.38923 1.00000
  Br9 Br 0.81586 0.08395 0.47268 1.00000
  Br10 Br 0.23087 0.07734 0.88923 1.00000
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