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Tl2Ru(CO3)2

Alexandria ALEX

Alex-ID: agm004576752 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Ru(CO3)2
Alex-ID
agm004576752
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.00
ų
Cell a
5.1620
Å
Cell b
6.4767
Å
Cell c
6.3810
Å
α angle
111.08
°
β angle
90.00
°
γ angle
113.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ru(CO3)2
Tl
2.00 · 18.2%
Ru
1.00 · 9.1%
C
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-1.3417
eV/atom
Corrected total energy
-76.9640
eV
Raw total energy
-72.7502
eV

Electronic Structure

Indirect band gap
0.1585
eV
Direct band gap
0.3460
eV
DOS at Fermi level
1.3082
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_319_spg12

Decomposition

RuO2 Tl2CO3 Ru CO2

Computed at

2022-06-23 10:07:58.805571

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: agm004576752).

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 agm004576752
data_agm004576752
_cell_length_a     5.16196
_cell_length_b     6.47670
_cell_length_c     6.38098
_cell_angle_alpha  111.07532
_cell_angle_beta   90.00000
_cell_angle_gamma  113.48460
_cell_volume       179.99551
_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 0.69225 0.38449 0.21834 1.00000
  Tl2 Tl 0.30775 0.61551 0.78166 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  C1 C 0.99630 0.99260 0.72209 1.00000
  C2 C 0.00370 0.00740 0.27791 1.00000
  O1 O 0.88466 0.76932 0.69133 1.00000
  O2 O 0.15693 0.88036 0.25691 1.00000
  O3 O 0.27657 0.11964 0.74309 1.00000
  O4 O 0.84307 0.11964 0.74309 1.00000
  O5 O 0.72343 0.88036 0.25691 1.00000
  O6 O 0.11534 0.23068 0.30867 1.00000
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