KBeTlI4
Alexandria ALEXAlex-ID: agm005055463 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_43_spg11
BeI2 KTlI2
2022-07-31 16:37:38.603069
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005055463).
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 agm005055463
data_agm005055463
_cell_length_a 7.79574
_cell_length_b 7.92065
_cell_length_c 9.79832
_cell_angle_alpha 90.00000
_cell_angle_beta 108.30656
_cell_angle_gamma 90.00000
_cell_volume 574.39975
_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 0.77951 0.75000 0.44976 1.00000
K2 K 0.22049 0.25000 0.55024 1.00000
Be1 Be 0.21316 0.75000 0.29058 1.00000
Be2 Be 0.78684 0.25000 0.70942 1.00000
Tl1 Tl 0.73500 0.75000 0.93181 1.00000
Tl2 Tl 0.26500 0.25000 0.06819 1.00000
I1 I 0.99013 0.49353 0.76746 1.00000
I2 I 0.00987 0.99353 0.23254 1.00000
I3 I 0.00987 0.50647 0.23254 1.00000
I4 I 0.99013 0.00647 0.76746 1.00000
I5 I 0.40534 0.75000 0.13869 1.00000
I6 I 0.59466 0.25000 0.86131 1.00000
I7 I 0.37313 0.75000 0.54634 1.00000
I8 I 0.62687 0.25000 0.45366 1.00000
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