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TiRuCl6

Alexandria ALEX

Alex-ID: agm070906151 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
TiRuCl6
Alex-ID
agm070906151
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
871.35
ų
Cell a
9.5514
Å
Cell b
9.5514
Å
Cell c
9.5514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiRuCl6
Ti
4.00 · 12.5%
Ru
4.00 · 12.5%
Cl
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-1.5388
eV/atom
Corrected total energy
-148.0165
eV
Raw total energy
-148.0165
eV

Electronic Structure

Indirect band gap
0.6688
eV
Direct band gap
0.6688
eV
DOS at Fermi level
-1.6088
Total magnetisation
0.4839
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

RuCl3 TiCl4 Ru

Computed at

2024-08-06 03:45:31.559426

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: agm070906151).

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 agm070906151
data_agm070906151
_cell_length_a     9.55136
_cell_length_b     9.55136
_cell_length_c     9.55136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       871.35468
_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
  Ti1 Ti 0.12500 0.12500 0.12500 1.00000
  Ti2 Ti 0.37500 0.87500 0.62500 1.00000
  Ti3 Ti 0.87500 0.62500 0.37500 1.00000
  Ti4 Ti 0.62500 0.37500 0.87500 1.00000
  Ru1 Ru 0.62500 0.62500 0.62500 1.00000
  Ru2 Ru 0.87500 0.37500 0.12500 1.00000
  Ru3 Ru 0.37500 0.12500 0.87500 1.00000
  Ru4 Ru 0.12500 0.87500 0.37500 1.00000
  Cl1 Cl 0.37486 0.37609 0.87572 1.00000
  Cl2 Cl 0.12514 0.62391 0.37572 1.00000
  Cl3 Cl 0.62514 0.87609 0.62428 1.00000
  Cl4 Cl 0.87486 0.12391 0.12428 1.00000
  Cl5 Cl 0.87572 0.37486 0.37609 1.00000
  Cl6 Cl 0.37572 0.12514 0.62391 1.00000
  Cl7 Cl 0.62428 0.62514 0.87609 1.00000
  Cl8 Cl 0.12428 0.87486 0.12391 1.00000
  Cl9 Cl 0.37609 0.87572 0.37486 1.00000
  Cl10 Cl 0.62391 0.37572 0.12514 1.00000
  Cl11 Cl 0.87609 0.62428 0.62514 1.00000
  Cl12 Cl 0.12391 0.12428 0.87486 1.00000
  Cl13 Cl 0.62609 0.12486 0.87428 1.00000
  Cl14 Cl 0.87391 0.87514 0.37428 1.00000
  Cl15 Cl 0.12609 0.37514 0.12572 1.00000
  Cl16 Cl 0.37391 0.62486 0.62572 1.00000
  Cl17 Cl 0.62486 0.62572 0.37391 1.00000
  Cl18 Cl 0.37514 0.12572 0.12609 1.00000
  Cl19 Cl 0.87514 0.37428 0.87391 1.00000
  Cl20 Cl 0.12486 0.87428 0.62609 1.00000
  Cl21 Cl 0.12572 0.12609 0.37514 1.00000
  Cl22 Cl 0.62572 0.37391 0.62486 1.00000
  Cl23 Cl 0.87428 0.62609 0.12486 1.00000
  Cl24 Cl 0.37428 0.87391 0.87514 1.00000
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