Pr2I5F
Alexandria ALEXAlex-ID: agm005996579 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_869_spg63
PrI2F PrI3
2023-08-25 02:08:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996579).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005996579
data_agm005996579
_cell_length_a 3.89950
_cell_length_b 8.28929
_cell_length_c 21.95529
_cell_angle_alpha 89.99997
_cell_angle_beta 90.00000
_cell_angle_gamma 103.60418
_cell_volume 689.77280
_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
Pr1 Pr 0.75460 0.50920 0.33803 1.00000
Pr2 Pr 0.75460 0.50920 0.16197 1.00000
Pr3 Pr 0.24540 0.49080 0.66197 1.00000
Pr4 Pr 0.24540 0.49080 0.83803 1.00000
I1 I 0.88972 0.77944 0.87717 1.00000
I2 I 0.88972 0.77944 0.62283 1.00000
I3 I 0.34577 0.69154 0.42778 1.00000
I4 I 0.34577 0.69154 0.07222 1.00000
I5 I 0.39560 0.79120 0.25000 1.00000
I6 I 0.60440 0.20880 0.75000 1.00000
I7 I 0.65423 0.30846 0.57222 1.00000
I8 I 0.65423 0.30846 0.92778 1.00000
I9 I 0.11028 0.22056 0.12283 1.00000
I10 I 0.11028 0.22056 0.37717 1.00000
F1 F 0.78493 0.56986 0.75000 1.00000
F2 F 0.21507 0.43014 0.25000 1.00000
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