Zr8As3P4
Alexandria ALEXAlex-ID: agm005703174 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C8_5_spg12
Zr14P9 Zr3As2 Zr2AsP
2023-06-29 18:32:59.710401
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703174).
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 agm005703174
data_agm005703174
_cell_length_a 7.55917
_cell_length_b 7.57124
_cell_length_c 7.57124
_cell_angle_alpha 90.11968
_cell_angle_beta 119.91115
_cell_angle_gamma 119.91114
_cell_volume 306.90493
_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
Zr1 Zr 0.47584 0.23124 0.23124 1.00000
Zr2 Zr 0.00000 0.76219 0.23781 1.00000
Zr3 Zr 0.98770 0.23294 0.23294 1.00000
Zr4 Zr 0.50000 0.76037 0.23963 1.00000
Zr5 Zr 0.50000 0.23963 0.76037 1.00000
Zr6 Zr 0.01230 0.76706 0.76706 1.00000
Zr7 Zr 1.00000 0.23781 0.76219 1.00000
Zr8 Zr 0.52416 0.76876 0.76876 1.00000
As1 As 0.50000 0.50000 0.00000 1.00000
As2 As 0.50000 0.00000 0.50000 1.00000
As3 As 0.50000 0.50000 0.50000 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
P2 P 0.00000 0.50000 0.00000 1.00000
P3 P 0.00000 0.00000 0.00000 1.00000
P4 P 0.00000 0.00000 0.50000 1.00000
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