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RbCoTeCl6

Alexandria ALEX

Alex-ID: agm005099072 · Space group: C2 (#5)

Basic Information

Formula
RbCoTeCl6
Alex-ID
agm005099072
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
291.62
ų
Cell a
7.1068
Å
Cell b
6.7384
Å
Cell c
7.1563
Å
α angle
88.84
°
β angle
87.98
°
γ angle
58.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCoTeCl6
Rb
1.00 · 11.1%
Co
1.00 · 11.1%
Te
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-1.1865
eV/atom
Corrected total energy
-29.4348
eV
Raw total energy
-29.4348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
8.0735
Total magnetisation
1.9691
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CoCl2 Rb2TeCl6 CoTe2 TeCl4

Computed at

2022-08-12 11:34:29.972042

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: agm005099072).

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 agm005099072
data_agm005099072
_cell_length_a     7.10682
_cell_length_b     6.73842
_cell_length_c     7.15631
_cell_angle_alpha  88.84127
_cell_angle_beta   87.98496
_cell_angle_gamma  58.37088
_cell_volume       291.61999
_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 0.99756 0.00323 0.00067 1.00000
  Co1 Co 0.67531 0.65147 0.50003 1.00000
  Te1 Te 0.33405 0.33127 0.50041 1.00000
  Cl1 Cl 0.95989 0.39404 0.29678 1.00000
  Cl2 Cl 0.38363 0.98130 0.69775 1.00000
  Cl3 Cl 0.64794 0.39255 0.70145 1.00000
  Cl4 Cl 0.98513 0.63302 0.68875 1.00000
  Cl5 Cl 0.38236 0.63174 0.30996 1.00000
  Cl6 Cl 0.63389 0.98142 0.30412 1.00000
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