Y9C4I8O
Alexandria ALEXAlex-ID: agm005236263 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8D9_1_spg59
Y9C4I8O
2022-12-13 17:09:38.594342
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236263).
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 agm005236263
data_agm005236263
_cell_length_a 3.86272
_cell_length_b 11.95961
_cell_length_c 29.05615
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1342.29432
_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
Y1 Y 0.50000 0.73276 0.06644 1.00000
Y2 Y 0.00000 0.40572 0.78020 1.00000
Y3 Y 0.50000 0.44649 0.50000 1.00000
Y4 Y 0.00000 0.26724 0.56644 1.00000
Y5 Y 0.50000 0.59428 0.28020 1.00000
Y6 Y 0.00000 0.40572 0.21980 1.00000
Y7 Y 0.00000 0.55351 0.00000 1.00000
Y8 Y 0.50000 0.47800 0.88663 1.00000
Y9 Y 0.50000 0.59428 0.71980 1.00000
Y10 Y 0.00000 0.52200 0.38663 1.00000
Y11 Y 0.50000 0.47800 0.11337 1.00000
Y12 Y 0.00000 0.52200 0.61337 1.00000
Y13 Y 0.50000 0.33090 0.32776 1.00000
Y14 Y 0.50000 0.33090 0.67224 1.00000
Y15 Y 0.50000 0.73276 0.93356 1.00000
Y16 Y 0.00000 0.26724 0.43356 1.00000
Y17 Y 0.00000 0.66910 0.17224 1.00000
Y18 Y 0.00000 0.66910 0.82776 1.00000
C1 C 0.50000 0.53745 0.19499 1.00000
C2 C 0.00000 0.46255 0.30501 1.00000
C3 C 0.00000 0.61183 0.08843 1.00000
C4 C 0.00000 0.61183 0.91157 1.00000
C5 C 0.50000 0.38817 0.41157 1.00000
C6 C 0.50000 0.53745 0.80501 1.00000
C7 C 0.50000 0.38817 0.58843 1.00000
C8 C 0.00000 0.46255 0.69499 1.00000
I1 I 0.00000 0.11842 0.35020 1.00000
I2 I 0.00000 0.27821 0.87873 1.00000
I3 I 0.00000 0.79700 0.73540 1.00000
I4 I 0.00000 0.27821 0.12127 1.00000
I5 I 0.50000 0.72179 0.37873 1.00000
I6 I 0.50000 0.20300 0.76460 1.00000
I7 I 0.00000 0.64735 0.50000 1.00000
I8 I 0.00000 0.11842 0.64980 1.00000
I9 I 0.50000 0.20300 0.23540 1.00000
I10 I 0.50000 0.72179 0.62127 1.00000
I11 I 0.50000 0.88158 0.14980 1.00000
I12 I 0.50000 0.88158 0.85020 1.00000
I13 I 0.00000 0.79700 0.26460 1.00000
I14 I 0.50000 0.35265 0.00000 1.00000
I15 I 0.00000 0.89387 0.00000 1.00000
I16 I 0.50000 0.10613 0.50000 1.00000
O1 O 0.50000 0.64600 0.00000 1.00000
O2 O 0.00000 0.35400 0.50000 1.00000
