Ba(CuAs)2
Alexandria ALEXAlex-ID: agm002145696 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_17_spg139
Ba2Cu3As4 Cu
2023-03-25 03:02:59.074281
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002145696).
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 agm002145696
data_agm002145696
_cell_length_a 4.52693
_cell_length_b 4.52693
_cell_length_c 11.29529
_cell_angle_alpha 105.59364
_cell_angle_beta 105.59364
_cell_angle_gamma 89.85546
_cell_volume 214.14168
_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
As1 As 0.25324 0.74676 0.50000 1.00000
As2 As 0.99256 0.99256 0.85717 1.00000
As3 As 0.00744 0.00744 0.14283 1.00000
As4 As 0.74676 0.25324 0.50000 1.00000
Ba1 Ba 0.58963 0.58963 0.25425 1.00000
Ba2 Ba 0.41037 0.41037 0.74575 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
Cu2 Cu 0.17143 0.17143 0.38911 1.00000
Cu3 Cu 0.00000 0.50000 0.00000 1.00000
Cu4 Cu 0.82857 0.82857 0.61089 1.00000
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