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TmTl(RuO4)2

Alexandria ALEX

Alex-ID: agm004876802 · Space group: C2/m (#12)

Basic Information

Formula
TmTl(RuO4)2
Alex-ID
agm004876802
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.61
ų
Cell a
5.6455
Å
Cell b
5.6455
Å
Cell c
8.2106
Å
α angle
88.37
°
β angle
88.37
°
γ angle
64.78
°

Composition

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

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-1.8061
eV/atom
Corrected total energy
-86.7286
eV
Raw total energy
-81.1103
eV

Electronic Structure

Indirect band gap
0.1185
eV
Direct band gap
0.2239
eV
DOS at Fermi level
2.1538
Total magnetisation
4.0328
μB

Additional Information

Prototype ID

ABC2D8_820_spg12

Decomposition

Tl8Ru8O27 Tm5(RuO6)2 RuO4 RuO2

Computed at

2023-01-06 03:06:26.711913

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: agm004876802).

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 agm004876802
data_agm004876802
_cell_length_a     5.64546
_cell_length_b     5.64546
_cell_length_c     8.21064
_cell_angle_alpha  88.37118
_cell_angle_beta   88.37118
_cell_angle_gamma  64.78321
_cell_volume       236.61134
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.63629 0.63629 0.22468 1.00000
  Ru2 Ru 0.36371 0.36371 0.77532 1.00000
  O1 O 0.71439 0.22002 0.80669 1.00000
  O2 O 0.77674 0.77674 0.07327 1.00000
  O3 O 0.69887 0.69887 0.42278 1.00000
  O4 O 0.30113 0.30113 0.57722 1.00000
  O5 O 0.22326 0.22326 0.92673 1.00000
  O6 O 0.22002 0.71439 0.80669 1.00000
  O7 O 0.77998 0.28561 0.19331 1.00000
  O8 O 0.28561 0.77998 0.19331 1.00000
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