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Rb2TiCoCl6

Alexandria ALEX

Alex-ID: agm004484151 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2TiCoCl6
Alex-ID
agm004484151
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.17
ų
Cell a
7.3130
Å
Cell b
7.3130
Å
Cell c
6.8858
Å
α angle
57.93
°
β angle
57.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TiCoCl6
Cl
6.00 · 60.0%
Co
1.00 · 10.0%
Rb
2.00 · 20.0%
Ti
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2690
eV/atom
Formation energy
-1.7122
eV/atom
Corrected total energy
-41.5985
eV
Raw total energy
-41.5985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3526
Total magnetisation
2.3000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Rb2TiCl6 Co

Computed at

2017-09-01 07:32:43

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: agm004484151).

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 agm004484151
data_agm004484151
_cell_length_a     7.31300
_cell_length_b     7.31300
_cell_length_c     6.88582
_cell_angle_alpha  57.92568
_cell_angle_beta   57.92568
_cell_angle_gamma  90.00000
_cell_volume       243.16988
_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
  Cl1 Cl 0.24336 0.24336 0.51329 1.00000
  Cl2 Cl 0.75664 0.75664 0.48671 1.00000
  Cl3 Cl 0.25891 0.25891 0.00000 1.00000
  Cl4 Cl 0.74109 0.74109 0.00000 1.00000
  Cl5 Cl 0.74109 0.25891 0.00000 1.00000
  Cl6 Cl 0.25891 0.74109 0.00000 1.00000
  Co1 Co 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
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
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