Navigation

HEAS Data Platform · Materials Science Database

Tl2Ru(SeO3)2

Alexandria ALEX

Alex-ID: agm004576751 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Ru(SeO3)2
Alex-ID
agm004576751
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.90
ų
Cell a
5.7829
Å
Cell b
5.2562
Å
Cell c
7.7116
Å
α angle
102.65
°
β angle
90.00
°
γ angle
123.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ru(SeO3)2
Tl
2.00 · 18.2%
Ru
1.00 · 9.1%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
-1.0037
eV/atom
Corrected total energy
-61.7795
eV
Raw total energy
-57.5657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4052
eV
DOS at Fermi level
2.9864
Total magnetisation
0.0359
μB

Additional Information

Prototype ID

AB2C2D6_274_spg12

Decomposition

Tl2SeO3 Tl2Se2O5 RuO2 RuSe2

Computed at

2022-06-24 20:08:54.719236

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: agm004576751).

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 agm004576751
data_agm004576751
_cell_length_a     5.78291
_cell_length_b     5.25620
_cell_length_c     7.71161
_cell_angle_alpha  102.65108
_cell_angle_beta   90.00000
_cell_angle_gamma  123.37417
_cell_volume       188.89715
_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
  Tl1 Tl 0.71271 0.42543 0.14450 1.00000
  Tl2 Tl 0.28729 0.57457 0.85550 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.88111 0.76222 0.68978 1.00000
  Se2 Se 0.11889 0.23778 0.31022 1.00000
  O1 O 0.73760 0.47519 0.48666 1.00000
  O2 O 0.22417 0.97441 0.30696 1.00000
  O3 O 0.24976 0.02559 0.69304 1.00000
  O4 O 0.77583 0.02559 0.69304 1.00000
  O5 O 0.75024 0.97441 0.30696 1.00000
  O6 O 0.26240 0.52481 0.51334 1.00000
Get direct link