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Rb2TaBr5Cl

Alexandria ALEX

Alex-ID: agm005167729 · Space group: I4mm (#107)

Basic Information

Formula
Rb2TaBr5Cl
Alex-ID
agm005167729
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
313.00
ų
Cell a
7.5776
Å
Cell b
7.5776
Å
Cell c
7.5776
Å
α angle
92.08
°
β angle
118.80
°
γ angle
118.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TaBr5Cl
Rb
2.00 · 22.2%
Ta
1.00 · 11.1%
Br
5.00 · 55.6%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-1.4103
eV/atom
Corrected total energy
-36.0984
eV
Raw total energy
-36.0984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
5.7829
Total magnetisation
1.0013
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

RbTaBr6 Rb2(TaBr3)3 Rb2Ta3Cl9 RbBr

Computed at

2023-01-19 23:52:52.928629

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: agm005167729).

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 agm005167729
data_agm005167729
_cell_length_a     7.57759
_cell_length_b     7.57759
_cell_length_c     7.57759
_cell_angle_alpha  92.08452
_cell_angle_beta   118.80389
_cell_angle_gamma  118.80389
_cell_volume       313.00374
_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 0.50000 0.24860 0.74860 1.00000
  Rb2 Rb 0.50000 0.74860 0.24860 1.00000
  Ta1 Ta 1.00000 0.99728 0.99728 1.00000
  Br1 Br 0.47592 0.23649 0.23649 1.00000
  Br2 Br 0.52408 0.76057 0.76057 1.00000
  Br3 Br 0.00000 0.76057 0.23649 1.00000
  Br4 Br 0.00000 0.23649 0.76057 1.00000
  Br5 Br 1.00000 0.24200 0.24200 1.00000
  Cl1 Cl 0.00000 0.76944 0.76944 1.00000
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