Zr2(PH3)3
Alexandria ALEXAlex-ID: agm006201515 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_1336_spg1
PH4 ZrPH H2
2024-02-02 07:25:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201515).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006201515
data_agm006201515
_cell_length_a 6.76702
_cell_length_b 3.59105
_cell_length_c 6.55730
_cell_angle_alpha 84.70412
_cell_angle_beta 68.16180
_cell_angle_gamma 106.07129
_cell_volume 138.68332
_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 0.30800 0.68510 0.89762 1.00000
Zr2 Zr 0.70682 0.33161 0.10307 1.00000
P1 P 0.39822 0.70392 0.45868 1.00000
P2 P 0.01092 0.02703 0.89470 1.00000
P3 P 0.60010 0.39396 0.55021 1.00000
H1 H 0.07819 0.86658 0.44375 1.00000
H2 H 0.08668 0.90023 0.32457 1.00000
H3 H 0.58280 0.80760 0.98726 1.00000
H4 H 0.92344 0.23593 0.62621 1.00000
H5 H 0.75371 0.74095 0.56550 1.00000
H6 H 0.26217 0.36221 0.41907 1.00000
H7 H 0.90985 0.28633 0.51595 1.00000
H8 H 0.00035 0.45923 0.16732 1.00000
H9 H 0.37875 0.19933 0.04608 1.00000
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