La2ThCu6
Alexandria ALEXAlex-ID: agm013079593 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_342_spg1
LaThCu4 LaCu2
2025-01-20 16:27:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013079593).
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 agm013079593
data_agm013079593
_cell_length_a 5.74316
_cell_length_b 5.74316
_cell_length_c 5.74316
_cell_angle_alpha 81.64742
_cell_angle_beta 81.64742
_cell_angle_gamma 81.64742
_cell_volume 183.93710
_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
La1 La 0.66580 0.66580 0.66580 1.00000
La2 La 0.33420 0.33420 0.33420 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.50000 0.16538 0.83462 1.00000
Cu2 Cu 0.16538 0.83462 0.50000 1.00000
Cu3 Cu 0.50000 0.83462 0.16538 1.00000
Cu4 Cu 0.16538 0.50000 0.83462 1.00000
Cu5 Cu 0.83462 0.16538 0.50000 1.00000
Cu6 Cu 0.83462 0.50000 0.16538 1.00000
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