NaTl6In5
Alexandria ALEXAlex-ID: agm003677568 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_48_spg12
Tl6In NaTl2 In
2022-04-10 00:35:33.053179
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003677568).
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 agm003677568
data_agm003677568
_cell_length_a 5.91993
_cell_length_b 11.49445
_cell_length_c 7.70044
_cell_angle_alpha 41.72482
_cell_angle_beta 82.77100
_cell_angle_gamma 80.29351
_cell_volume 343.74867
_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 0.00000 1.00000
Tl1 Tl 0.75094 0.08224 0.33104 1.00000
Tl2 Tl 0.24906 0.58672 0.33104 1.00000
Tl3 Tl 0.25328 0.24633 1.00000 1.00000
Tl4 Tl 0.74672 0.75367 0.00000 1.00000
Tl5 Tl 0.75094 0.41328 0.66896 1.00000
Tl6 Tl 0.24906 0.91776 0.66896 1.00000
In1 In 0.50000 0.17636 0.64729 1.00000
In2 In 0.00000 0.33975 0.32051 1.00000
In3 In 0.50000 0.50000 0.00000 1.00000
In4 In 1.00000 0.66025 0.67949 1.00000
In5 In 0.50000 0.82364 0.35271 1.00000
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