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TbTl(RuO4)2

Alexandria ALEX

Alex-ID: agm004876809 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
TbTl(RuO4)2
Alex-ID
agm004876809
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
243.40
ų
Cell a
6.0024
Å
Cell b
6.0024
Å
Cell c
7.8008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTl(RuO4)2
Tb
1.00 · 8.3%
Tl
1.00 · 8.3%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-1.7887
eV/atom
Corrected total energy
-86.6798
eV
Raw total energy
-81.0615
eV

Electronic Structure

Indirect band gap
0.1908
eV
Direct band gap
0.4307
eV
DOS at Fermi level
1.7451
Total magnetisation
4.0261
μB

Additional Information

Prototype ID

ABC2D8_520_spg164

Decomposition

Tl8Ru8O27 Tb5(RuO6)2 RuO4 RuO2

Computed at

2023-01-06 02:58:28.574747

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: agm004876809).

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 agm004876809
data_agm004876809
_cell_length_a     6.00242
_cell_length_b     6.00242
_cell_length_c     7.80079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       243.40118
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66667 0.33333 0.24135 1.00000
  Ru2 Ru 0.33333 0.66667 0.75865 1.00000
  O1 O 0.33333 0.66667 0.98296 1.00000
  O2 O 0.33922 0.17169 0.31861 1.00000
  O3 O 0.82831 0.16753 0.31861 1.00000
  O4 O 0.66667 0.33333 0.01704 1.00000
  O5 O 0.17169 0.83247 0.68139 1.00000
  O6 O 0.66078 0.82831 0.68139 1.00000
  O7 O 0.16753 0.33922 0.68139 1.00000
  O8 O 0.83247 0.66078 0.31861 1.00000
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