K2Na3Tl5
Alexandria ALEXAlex-ID: agm005605930 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C5_150_spg15
K18Na46Tl31 K8Tl11 NaTl
2023-06-24 21:57:37.200899
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005605930).
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 agm005605930
data_agm005605930
_cell_length_a 6.67312
_cell_length_b 10.08723
_cell_length_c 10.08725
_cell_angle_alpha 102.65045
_cell_angle_beta 93.42182
_cell_angle_gamma 93.42203
_cell_volume 659.49341
_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
K1 K 0.89806 0.62498 0.13769 1.00000
K2 K 0.39807 0.13769 0.62498 1.00000
K3 K 0.10194 0.37502 0.86231 1.00000
K4 K 0.60193 0.86231 0.37502 1.00000
Na1 Na 0.60372 0.50946 0.78785 1.00000
Na2 Na 0.10372 0.78785 0.50946 1.00000
Na3 Na 0.39628 0.49054 0.21215 1.00000
Na4 Na 0.89628 0.21215 0.49054 1.00000
Na5 Na 0.25000 0.03064 0.96936 1.00000
Na6 Na 0.75000 0.96936 0.03064 1.00000
Tl1 Tl 0.61806 0.26951 0.97655 1.00000
Tl2 Tl 0.11806 0.97655 0.26951 1.00000
Tl3 Tl 0.38194 0.73049 0.02345 1.00000
Tl4 Tl 0.88194 0.02345 0.73049 1.00000
Tl5 Tl 0.00381 0.72176 0.80132 1.00000
Tl6 Tl 0.99619 0.27824 0.19868 1.00000
Tl7 Tl 0.75000 0.52693 0.47307 1.00000
Tl8 Tl 0.25000 0.47307 0.52693 1.00000
Tl9 Tl 0.49620 0.19868 0.27824 1.00000
Tl10 Tl 0.50380 0.80132 0.72176 1.00000
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