PmAl2IO8
Alexandria ALEXAlex-ID: agm004904656 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_339_spg12
PmIO5 Al2O3
2023-01-01 22:24:57.230544
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004904656).
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 agm004904656
data_agm004904656
_cell_length_a 4.69893
_cell_length_b 4.69968
_cell_length_c 6.79258
_cell_angle_alpha 81.85980
_cell_angle_beta 81.86909
_cell_angle_gamma 80.44481
_cell_volume 145.35977
_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
Pm1 Pm 0.00000 0.00000 0.50000 1.00000
Al1 Al 0.44959 0.44951 0.71520 1.00000
Al2 Al 0.55041 0.55049 0.28480 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
O1 O 0.20619 0.77677 0.21220 1.00000
O2 O 0.73812 0.73918 0.04706 1.00000
O3 O 0.77754 0.20684 0.21206 1.00000
O4 O 0.79381 0.22323 0.78780 1.00000
O5 O 0.26188 0.26082 0.95294 1.00000
O6 O 0.22246 0.79316 0.78794 1.00000
O7 O 0.66769 0.66835 0.50216 1.00000
O8 O 0.33231 0.33165 0.49784 1.00000
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