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Rb2TiTlCl8

Alexandria ALEX

Alex-ID: agm004899040 · Space group: P2/m (#10)

Basic Information

Formula
Rb2TiTlCl8
Alex-ID
agm004899040
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
410.13
ų
Cell a
7.1821
Å
Cell b
6.6651
Å
Cell c
8.5722
Å
α angle
89.78
°
β angle
90.18
°
γ angle
91.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TiTlCl8
Rb
2.00 · 16.7%
Ti
1.00 · 8.3%
Tl
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-1.8432
eV/atom
Corrected total energy
-44.3456
eV
Raw total energy
-44.3456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

TlCl2 Rb2TiCl6

Computed at

2022-12-20 22:19:04.522139

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: agm004899040).

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 agm004899040
data_agm004899040
_cell_length_a     7.18209
_cell_length_b     6.66513
_cell_length_c     8.57216
_cell_angle_alpha  89.78138
_cell_angle_beta   90.17951
_cell_angle_gamma  91.85299
_cell_volume       410.12600
_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 0.49993 0.49757 0.76319 1.00000
  Rb2 Rb 0.50007 0.50243 0.23681 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.10978 0.78395 0.20052 1.00000
  Cl2 Cl 0.71257 0.82381 0.99800 1.00000
  Cl3 Cl 0.88750 0.21471 0.19829 1.00000
  Cl4 Cl 0.89022 0.21605 0.79948 1.00000
  Cl5 Cl 0.28743 0.17619 0.00200 1.00000
  Cl6 Cl 0.11250 0.78529 0.80171 1.00000
  Cl7 Cl 0.68476 0.78004 0.50093 1.00000
  Cl8 Cl 0.31524 0.21996 0.49907 1.00000
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