BaCuAs2
Alexandria ALEXAlex-ID: agm002335367 · Space group: Fmm2 (#42)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_173_spg42
BaCuAs2
2019-02-06 06:08:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002335367).
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 agm002335367
data_agm002335367
_cell_length_a 4.17610
_cell_length_b 4.17610
_cell_length_c 11.78165
_cell_angle_alpha 99.79318
_cell_angle_beta 99.79318
_cell_angle_gamma 92.23573
_cell_volume 199.03635
_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 0.31903 0.31903 0.61604 1.00000
As2 As 0.70289 0.70289 0.38393 1.00000
As3 As 0.92435 0.51414 0.00003 1.00000
As4 As 0.51414 0.92435 0.00003 1.00000
Ba1 Ba 0.12968 0.12968 0.24086 1.00000
Ba2 Ba 0.88867 0.88867 0.75915 1.00000
Cu1 Cu 0.26047 0.76077 0.49998 1.00000
Cu2 Cu 0.76077 0.26047 0.49998 1.00000
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