InPHO4
Alexandria ALEXAlex-ID: agm007654887 · 空间群: Pc (#7)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_944_spg11
InP(H2O3)2 InP In2P2O7
2024-03-16 10:13:58.685960
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007654887).
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 agm007654887
data_agm007654887
_cell_length_a 6.91672
_cell_length_b 4.65792
_cell_length_c 5.73539
_cell_angle_alpha 82.70791
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 183.28551
_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
In1 In 0.16746 0.97257 0.20321 1.00000
In2 In 0.83254 0.97257 0.70321 1.00000
P1 P 0.78314 0.50870 0.25726 1.00000
P2 P 0.21686 0.50870 0.75726 1.00000
H1 H 0.51277 0.49206 0.04257 1.00000
H2 H 0.48723 0.49206 0.54257 1.00000
O1 O 0.91628 0.25474 0.36356 1.00000
O2 O 0.90363 0.73972 0.09716 1.00000
O3 O 0.09637 0.73972 0.59716 1.00000
O4 O 0.08372 0.25474 0.86356 1.00000
O5 O 0.63291 0.37054 0.09608 1.00000
O6 O 0.67572 0.64567 0.45215 1.00000
O7 O 0.32428 0.64567 0.95215 1.00000
O8 O 0.36709 0.37054 0.59608 1.00000
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