K3TlAu3
Alexandria ALEXAlex-ID: agm003545258 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_288_spg12
KTlAu KAu
2022-03-25 10:05:50.287014
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545258).
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 agm003545258
data_agm003545258
_cell_length_a 7.85166
_cell_length_b 7.85166
_cell_length_c 7.97349
_cell_angle_alpha 89.02808
_cell_angle_beta 89.02808
_cell_angle_gamma 94.58319
_cell_volume 489.82946
_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 0.66753 0.66753 0.36140 1.00000
K2 K 0.15665 0.84335 0.50000 1.00000
K3 K 0.84335 0.15665 0.50000 1.00000
K4 K 0.26367 0.73633 0.00000 1.00000
K5 K 0.73633 0.26367 0.00000 1.00000
K6 K 0.33247 0.33247 0.63860 1.00000
Tl1 Tl 0.76524 0.76524 0.87707 1.00000
Tl2 Tl 0.23476 0.23476 0.12293 1.00000
Au1 Au 0.94494 0.94494 0.16490 1.00000
Au2 Au 0.92915 0.52673 0.66499 1.00000
Au3 Au 0.52673 0.92915 0.66499 1.00000
Au4 Au 0.07085 0.47327 0.33501 1.00000
Au5 Au 0.47327 0.07085 0.33501 1.00000
Au6 Au 0.05506 0.05506 0.83510 1.00000
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