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Rb2Te(Cl2F)2

Alexandria ALEX

Alex-ID: agm004565641 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Te(Cl2F)2
Alex-ID
agm004565641
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.80
ų
Cell a
5.9163
Å
Cell b
6.9707
Å
Cell c
6.9707
Å
α angle
64.72
°
β angle
79.46
°
γ angle
79.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Te(Cl2F)2
Rb
2.00 · 22.2%
Te
1.00 · 11.1%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-2.0245
eV/atom
Corrected total energy
-31.1538
eV
Raw total energy
-31.1538
eV

Electronic Structure

Indirect band gap
2.8919
eV
Direct band gap
3.2166
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_90_spg12

Decomposition

Rb2TeCl6 RbCl RbTeF5

Computed at

2022-06-19 13:09:13.778105

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: agm004565641).

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 agm004565641
data_agm004565641
_cell_length_a     5.91634
_cell_length_b     6.97073
_cell_length_c     6.97073
_cell_angle_alpha  64.72395
_cell_angle_beta   79.46489
_cell_angle_gamma  79.46489
_cell_volume       253.79539
_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 0.18394 0.67314 0.67314 1.00000
  Rb2 Rb 0.81606 0.32686 0.32686 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.30469 0.65325 0.15457 1.00000
  Cl2 Cl 0.69531 0.84543 0.34675 1.00000
  Cl3 Cl 0.69531 0.34675 0.84543 1.00000
  Cl4 Cl 0.30469 0.15457 0.65325 1.00000
  F1 F 0.22596 0.14359 0.14359 1.00000
  F2 F 0.77404 0.85641 0.85641 1.00000
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