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La2TlIrO6

Alexandria ALEX

Alex-ID: agm004968356 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
La2TlIrO6
Alex-ID
agm004968356
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
288.72
ų
Cell a
5.6875
Å
Cell b
6.1722
Å
Cell c
8.2258
Å
α angle
90.00
°
β angle
91.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TlIrO6
La
4.00 · 20.0%
Tl
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-2.4413
eV/atom
Corrected total energy
-150.4885
eV
Raw total energy
-142.0611
eV

Electronic Structure

Indirect band gap
0.1263
eV
Direct band gap
0.1319
eV
DOS at Fermi level
3.3902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Tl4O3 Tl3Ir3O10 La5(IrO6)2 Tl2O

Computed at

2022-07-30 14:52:42.526501

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: agm004968356).

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 agm004968356
data_agm004968356
_cell_length_a     5.68751
_cell_length_b     6.17219
_cell_length_c     8.22577
_cell_angle_alpha  90.00000
_cell_angle_beta   91.00997
_cell_angle_gamma  90.00000
_cell_volume       288.71530
_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
  La1 La 0.02567 0.92740 0.25233 1.00000
  La2 La 0.52567 0.57260 0.75233 1.00000
  La3 La 0.97433 0.07260 0.74767 1.00000
  La4 La 0.47433 0.42740 0.24767 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  O1 O 0.30316 0.67439 0.05510 1.00000
  O2 O 0.80316 0.82561 0.55510 1.00000
  O3 O 0.69684 0.32561 0.94490 1.00000
  O4 O 0.19684 0.17439 0.44490 1.00000
  O5 O 0.33950 0.71381 0.42635 1.00000
  O6 O 0.83950 0.78619 0.92635 1.00000
  O7 O 0.66050 0.28619 0.57365 1.00000
  O8 O 0.16050 0.21381 0.07365 1.00000
  O9 O 0.86897 0.55687 0.22864 1.00000
  O10 O 0.36897 0.94313 0.72864 1.00000
  O11 O 0.13103 0.44313 0.77136 1.00000
  O12 O 0.63103 0.05687 0.27136 1.00000
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