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Tl5(IrO6)2

Alexandria ALEX

Alex-ID: agm005652356 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(IrO6)2
Alex-ID
agm005652356
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.05
ų
Cell a
6.1087
Å
Cell b
7.3795
Å
Cell c
6.9599
Å
α angle
105.57
°
β angle
116.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(IrO6)2
Tl
5.00 · 26.3%
Ir
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-1.1019
eV/atom
Corrected total energy
-109.9871
eV
Raw total energy
-101.5597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
9.8967
Total magnetisation
0.8776
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Tl2Ir2O7 Tl2O3 TlO4

Computed at

2023-06-26 02:21:19.750631

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: agm005652356).

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 agm005652356
data_agm005652356
_cell_length_a     6.10866
_cell_length_b     7.37948
_cell_length_c     6.95994
_cell_angle_alpha  105.56902
_cell_angle_beta   116.03013
_cell_angle_gamma  90.00000
_cell_volume       269.04951
_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 0.70073 0.36800 0.40147 1.00000
  Tl2 Tl 0.69322 0.82387 0.38644 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.30678 0.17613 0.61356 1.00000
  Tl5 Tl 0.29927 0.63200 0.59853 1.00000
  Ir1 Ir 0.24829 0.00000 1.00000 1.00000
  Ir2 Ir 0.75171 0.00000 0.00000 1.00000
  O1 O 0.00143 0.82912 0.00286 1.00000
  O2 O 0.88935 0.08183 0.32158 1.00000
  O3 O 0.43223 0.08183 0.32158 1.00000
  O4 O 0.90375 0.57073 0.30063 1.00000
  O5 O 0.39687 0.57073 0.30063 1.00000
  O6 O 0.50075 0.18178 0.00150 1.00000
  O7 O 0.49925 0.81822 0.99850 1.00000
  O8 O 0.09625 0.42927 0.69937 1.00000
  O9 O 0.60313 0.42927 0.69937 1.00000
  O10 O 0.11065 0.91817 0.67842 1.00000
  O11 O 0.56777 0.91817 0.67842 1.00000
  O12 O 0.99857 0.17088 0.99714 1.00000
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