Zr2P2H5
Alexandria ALEXAlex-ID: agm007133899 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_2143_spg9
ZrPH H2
2024-08-14 02:58:14.249773
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007133899).
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 agm007133899
data_agm007133899
_cell_length_a 6.20084
_cell_length_b 6.20084
_cell_length_c 6.83684
_cell_angle_alpha 88.11937
_cell_angle_beta 88.11937
_cell_angle_gamma 47.98226
_cell_volume 195.17695
_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 0.27250 0.25255 0.00880 1.00000
Zr2 Zr 0.25255 0.27250 0.50880 1.00000
Zr3 Zr 0.85408 0.18026 0.75469 1.00000
Zr4 Zr 0.18026 0.85408 0.25469 1.00000
P1 P 0.72870 0.46241 0.39693 1.00000
P2 P 0.84658 0.84530 0.51839 1.00000
P3 P 0.46241 0.72870 0.89693 1.00000
P4 P 0.84530 0.84658 0.01839 1.00000
H1 H 0.90764 0.81705 0.74319 1.00000
H2 H 0.03663 0.35777 0.76441 1.00000
H3 H 0.81705 0.90764 0.24319 1.00000
H4 H 0.35777 0.03663 0.26441 1.00000
H5 H 0.98805 0.20029 0.03692 1.00000
H6 H 0.31723 0.42169 0.25425 1.00000
H7 H 0.20029 0.98805 0.53692 1.00000
H8 H 0.42169 0.31723 0.75425 1.00000
H9 H 0.25911 0.75310 0.77138 1.00000
H10 H 0.75310 0.25911 0.27138 1.00000
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