KTlAs
Alexandria ALEXAlex-ID: agm003607828 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_211_spg14
Tl KAs
2022-03-02 12:13:16.881667
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003607828).
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 agm003607828
data_agm003607828
_cell_length_a 6.17446
_cell_length_b 8.04448
_cell_length_c 8.27404
_cell_angle_alpha 94.92462
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 409.45718
_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 0.04474 0.64933 0.22136 1.00000
K2 K 0.45526 0.64933 0.72136 1.00000
K3 K 0.95526 0.35067 0.77864 1.00000
K4 K 0.54474 0.35067 0.27864 1.00000
Tl1 Tl 0.78784 0.96034 0.57402 1.00000
Tl2 Tl 0.71216 0.96034 0.07402 1.00000
Tl3 Tl 0.21216 0.03966 0.42598 1.00000
Tl4 Tl 0.28784 0.03966 0.92598 1.00000
As1 As 0.46594 0.21727 0.66541 1.00000
As2 As 0.96594 0.78273 0.83459 1.00000
As3 As 0.53406 0.78273 0.33459 1.00000
As4 As 0.03406 0.21727 0.16541 1.00000
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