NaTl2IrO8
Alexandria ALEXAlex-ID: agm004902005 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_380_spg10
Na2IrO4 Tl2Ir2O7 NaO4 Tl2O3
2023-01-06 03:57:59.515471
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004902005).
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
@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…
# CIF generated by HEAS from Alexandria entry agm004902005
data_agm004902005
_cell_length_a 5.26503
_cell_length_b 4.45664
_cell_length_c 6.92875
_cell_angle_alpha 89.94101
_cell_angle_beta 89.99128
_cell_angle_gamma 88.32062
_cell_volume 162.50857
_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
Na1 Na 0.00000 0.00000 0.50000 1.00000
Tl1 Tl 0.50005 0.49968 0.76222 1.00000
Tl2 Tl 0.49995 0.50032 0.23778 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
O1 O 0.12441 0.74699 0.20444 1.00000
O2 O 0.68398 0.79138 0.99979 1.00000
O3 O 0.87502 0.25239 0.20411 1.00000
O4 O 0.87559 0.25301 0.79556 1.00000
O5 O 0.31602 0.20862 0.00021 1.00000
O6 O 0.12498 0.74761 0.79589 1.00000
O7 O 0.57445 0.86183 0.49998 1.00000
O8 O 0.42555 0.13817 0.50002 1.00000
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