KTaI5
Alexandria ALEXAlex-ID: agm005755336 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_429_spg15
TaI5 Ta3I7 KI
2023-07-14 07:18:32.909106
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755336).
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
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# CIF generated by HEAS from Alexandria entry agm005755336
data_agm005755336
_cell_length_a 8.22907
_cell_length_b 8.22907
_cell_length_c 11.54477
_cell_angle_alpha 92.48149
_cell_angle_beta 115.59242
_cell_angle_gamma 109.46561
_cell_volume 648.46425
_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 0.71625 0.46625 0.25000 1.00000
K2 K 0.28375 0.53375 0.75000 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.50000 0.00000 0.50000 1.00000
I1 I 0.81062 0.09574 0.11956 1.00000
I2 I 0.13352 0.82072 0.48560 1.00000
I3 I 0.52382 0.30894 0.61956 1.00000
I4 I 0.34493 0.09493 0.25000 1.00000
I5 I 0.83513 0.64792 0.01440 1.00000
I6 I 0.16487 0.35208 0.98560 1.00000
I7 I 0.65507 0.90507 0.75000 1.00000
I8 I 0.47618 0.69106 0.38044 1.00000
I9 I 0.86648 0.17928 0.51440 1.00000
I10 I 0.18938 0.90426 0.88044 1.00000
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