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Tl2RuF5

Alexandria ALEX

Alex-ID: agm003469201 · Space group: C2/m (#12)

Basic Information

Formula
Tl2RuF5
Alex-ID
agm003469201
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.75
ų
Cell a
6.5886
Å
Cell b
6.5219
Å
Cell c
6.5157
Å
α angle
115.20
°
β angle
143.42
°
γ angle
65.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2RuF5
Tl
2.00 · 25.0%
Ru
1.00 · 12.5%
F
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-1.9870
eV/atom
Corrected total energy
-37.0070
eV
Raw total energy
-37.0070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
5.5967
Total magnetisation
1.3290
μB

Additional Information

Prototype ID

AB2C5_159_spg71

Decomposition

Tl3RuF7 Tl2RuF6 Ru

Computed at

2022-03-24 00:20:13.835287

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: agm003469201).

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 agm003469201
data_agm003469201
_cell_length_a     6.58860
_cell_length_b     6.52188
_cell_length_c     6.51574
_cell_angle_alpha  115.19790
_cell_angle_beta   143.41558
_cell_angle_gamma  65.73680
_cell_volume       149.74861
_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 0.37495 0.63685 0.66768 1.00000
  Tl2 Tl 0.69426 0.30743 0.34594 1.00000
  Ru1 Ru 0.03458 0.97210 0.00672 1.00000
  F1 F 0.92022 0.30514 0.13211 1.00000
  F2 F 0.16901 0.04833 0.85968 1.00000
  F3 F 0.90028 0.89592 0.15390 1.00000
  F4 F 0.14904 0.63906 0.88140 1.00000
  F5 F 0.53466 0.97216 0.50658 1.00000
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