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Tl2IrO4

Alexandria ALEX

Alex-ID: agm005990716 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tl2IrO4
Alex-ID
agm005990716
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
246.10
ų
Cell a
5.2227
Å
Cell b
6.9354
Å
Cell c
6.9472
Å
α angle
102.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2IrO4
Tl
4.00 · 28.6%
Ir
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2122
eV/atom
Formation energy
-0.9541
eV/atom
Corrected total energy
-80.2100
eV
Raw total energy
-74.5917
eV

Electronic Structure

Indirect band gap
0.0549
eV
Direct band gap
0.1651
eV
DOS at Fermi level
4.5989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3131_spg63

Decomposition

Tl4O3 Tl3Ir3O10 Tl2O

Computed at

2023-10-14 10:01:45

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: agm005990716).

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 agm005990716
data_agm005990716
_cell_length_a     5.22268
_cell_length_b     6.93544
_cell_length_c     6.94724
_cell_angle_alpha  102.04077
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       246.10399
_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 0.25000 0.30431 0.97333 1.00000
  Tl2 Tl 0.75000 0.69569 0.02667 1.00000
  Tl3 Tl 0.75000 0.02652 0.69361 1.00000
  Tl4 Tl 0.25000 0.97348 0.30639 1.00000
  Ir1 Ir 0.25000 0.60482 0.60537 1.00000
  Ir2 Ir 0.75000 0.39518 0.39463 1.00000
  O1 O 0.50000 0.38973 0.60892 1.00000
  O2 O 0.25000 0.64803 0.88574 1.00000
  O3 O 0.75000 0.35197 0.11426 1.00000
  O4 O 1.00000 0.38973 0.60892 1.00000
  O5 O 0.75000 0.11420 0.34946 1.00000
  O6 O 0.00000 0.61027 0.39108 1.00000
  O7 O 0.50000 0.61027 0.39108 1.00000
  O8 O 0.25000 0.88580 0.65054 1.00000
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