BaCu3P2
Alexandria ALEXAlex-ID: agm005597751 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2246_spg12
Ba(Cu2P)2 Ba2Cu3P4
2023-08-24 10:35:00.611071
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005597751).
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 agm005597751
data_agm005597751
_cell_length_a 4.02909
_cell_length_b 8.51398
_cell_length_c 11.18153
_cell_angle_alpha 37.85659
_cell_angle_beta 79.62053
_cell_angle_gamma 76.31311
_cell_volume 228.69152
_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
Ba1 Ba 0.90895 0.91621 0.26590 1.00000
Ba2 Ba 0.09105 0.08379 0.73410 1.00000
Cu1 Cu 0.30295 0.44886 0.94524 1.00000
Cu2 Cu 0.88586 0.43351 0.79477 1.00000
Cu3 Cu 0.71313 0.15854 0.41520 1.00000
Cu4 Cu 0.28687 0.84146 0.58480 1.00000
Cu5 Cu 0.11414 0.56649 0.20523 1.00000
Cu6 Cu 0.69705 0.55114 0.05476 1.00000
P1 P 0.44924 0.22877 0.87274 1.00000
P2 P 0.55076 0.77123 0.12726 1.00000
P3 P 0.74678 0.76033 0.74611 1.00000
P4 P 0.25322 0.23967 0.25389 1.00000
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