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Rb2BTeCl6

Alexandria ALEX

Alex-ID: agm004482298 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2BTeCl6
Alex-ID
agm004482298
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
306.39
ų
Cell a
7.3709
Å
Cell b
7.3709
Å
Cell c
7.6791
Å
α angle
61.32
°
β angle
61.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BTeCl6
B
1.00 · 10.0%
Te
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4631
eV/atom
Formation energy
-1.1793
eV/atom
Corrected total energy
-31.0707
eV
Raw total energy
-31.0707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

RbBCl4 Rb2TeCl6 RbCl Te

Computed at

2017-08-29 13:06:42

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: agm004482298).

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 agm004482298
data_agm004482298
_cell_length_a     7.37094
_cell_length_b     7.37094
_cell_length_c     7.67911
_cell_angle_alpha  61.31887
_cell_angle_beta   61.31887
_cell_angle_gamma  90.00000
_cell_volume       306.39493
_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
  B1 B 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.23013 0.23013 0.53974 1.00000
  Cl2 Cl 0.76987 0.76987 0.46026 1.00000
  Cl3 Cl 0.30726 0.30726 0.00000 1.00000
  Cl4 Cl 0.69274 0.69274 0.00000 1.00000
  Cl5 Cl 0.69274 0.30726 0.00000 1.00000
  Cl6 Cl 0.30726 0.69274 0.00000 1.00000
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