K2Ca(CuAs)2
Alexandria ALEXAlex-ID: agm024305182 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2_141_spg166
K2CuAs CaCuAs
2024-11-05 13:15:55.332041
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024305182).
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 agm024305182
data_agm024305182
_cell_length_a 13.59624
_cell_length_b 13.59624
_cell_length_c 13.59624
_cell_angle_alpha 17.80344
_cell_angle_beta 17.80344
_cell_angle_gamma 17.80344
_cell_volume 205.11937
_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 0.10817 0.10817 0.10817 1.00000
K2 K 0.89183 0.89183 0.89183 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.61721 0.61721 0.61721 1.00000
Cu2 Cu 0.38279 0.38279 0.38279 1.00000
As1 As 0.71699 0.71699 0.71699 1.00000
As2 As 0.28301 0.28301 0.28301 1.00000
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