BaZn5P4
Alexandria ALEXAlex-ID: agm006124170 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_192_spg71
Zn3P2 Ba(ZnP)2
2023-10-17 20:32:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124170).
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 agm006124170
data_agm006124170
_cell_length_a 4.61304
_cell_length_b 6.55581
_cell_length_c 8.01121
_cell_angle_alpha 114.15242
_cell_angle_beta 106.73293
_cell_angle_gamma 90.00000
_cell_volume 209.77428
_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 0.50000 0.00000 0.00000 1.00000
Zn1 Zn 0.82753 0.03470 0.65506 1.00000
Zn2 Zn 0.82753 0.62036 0.65506 1.00000
Zn3 Zn 0.17247 0.37964 0.34494 1.00000
Zn4 Zn 0.17247 0.96530 0.34494 1.00000
Zn5 Zn 0.50000 0.50000 0.00000 1.00000
P1 P 0.00000 0.67039 0.00000 1.00000
P2 P 0.27543 0.77543 0.55086 1.00000
P3 P 0.72457 0.22457 0.44914 1.00000
P4 P 1.00000 0.32961 1.00000 1.00000
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