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La2Tl2RuO6

Alexandria ALEX

Alex-ID: agm004580792 · Space group: C2/m (#12)

Basic Information

Formula
La2Tl2RuO6
Alex-ID
agm004580792
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.01
ų
Cell a
6.0632
Å
Cell b
6.0632
Å
Cell c
6.7010
Å
α angle
97.13
°
β angle
97.13
°
γ angle
119.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tl2RuO6
La
2.00 · 18.2%
Tl
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
-2.2192
eV/atom
Corrected total energy
-78.0242
eV
Raw total energy
-73.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.9477
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

La5(RuO6)2 Tl2O Ru RuO2

Computed at

2022-06-24 19:27:00.635930

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: agm004580792).

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 agm004580792
data_agm004580792
_cell_length_a     6.06323
_cell_length_b     6.06323
_cell_length_c     6.70095
_cell_angle_alpha  97.12555
_cell_angle_beta   97.12555
_cell_angle_gamma  119.41044
_cell_volume       208.00812
_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
  La1 La 0.33624 0.66376 0.50000 1.00000
  La2 La 0.66376 0.33624 0.50000 1.00000
  Tl1 Tl 0.84230 0.15770 0.00000 1.00000
  Tl2 Tl 0.15770 0.84230 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.77099 0.77099 0.68666 1.00000
  O2 O 0.04188 0.33731 0.65937 1.00000
  O3 O 0.22901 0.22901 0.31334 1.00000
  O4 O 0.33731 0.04188 0.65937 1.00000
  O5 O 0.95812 0.66269 0.34063 1.00000
  O6 O 0.66269 0.95812 0.34063 1.00000
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