Zn3P2(HI)2
Alexandria ALEXAlex-ID: agm080317948 · Space group: I2_13 (#199)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C2D3_132_spg199
Zn3P2(HI)2
2025-02-24 08:49:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080317948).
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 agm080317948
data_agm080317948
_cell_length_a 8.19246
_cell_length_b 8.19246
_cell_length_c 8.19246
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 423.27291
_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
Zn1 Zn 0.57027 0.32027 0.25000 1.00000
Zn2 Zn 0.92973 0.17973 0.75000 1.00000
Zn3 Zn 0.25000 0.57027 0.32027 1.00000
Zn4 Zn 0.75000 0.92973 0.17973 1.00000
Zn5 Zn 0.32027 0.25000 0.57027 1.00000
Zn6 Zn 0.17973 0.75000 0.92973 1.00000
P1 P 0.45145 0.45145 0.45145 1.00000
P2 P 0.00000 0.04855 0.50000 1.00000
P3 P 0.04855 0.50000 0.00000 1.00000
P4 P 0.50000 0.00000 0.04855 1.00000
H1 H 0.62524 0.62524 0.62524 1.00000
H2 H 0.00000 0.87476 0.50000 1.00000
H3 H 0.87476 0.50000 0.00000 1.00000
H4 H 0.50000 0.00000 0.87476 1.00000
I1 I 0.96958 0.96958 0.96958 1.00000
I2 I 0.00000 0.53042 0.50000 1.00000
I3 I 0.53042 0.50000 0.00000 1.00000
I4 I 0.50000 0.00000 0.53042 1.00000
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