AcZn2Ir
Alexandria ALEXAlex-ID: agm005654873 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_547_spg62
Ac(Zn2Ir)2 AcZn4 AcZnIr
2023-07-13 19:57:52.668360
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654873).
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 agm005654873
data_agm005654873
_cell_length_a 5.85220
_cell_length_b 7.44450
_cell_length_c 15.70340
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 684.14586
_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
Ac1 Ac 0.46539 0.25000 0.13905 1.00000
Ac2 Ac 0.96539 0.75000 0.36095 1.00000
Ac3 Ac 0.53461 0.75000 0.86095 1.00000
Ac4 Ac 0.03461 0.25000 0.63905 1.00000
Ac5 Ac 0.76391 0.25000 0.40248 1.00000
Ac6 Ac 0.26391 0.75000 0.09752 1.00000
Ac7 Ac 0.23609 0.75000 0.59752 1.00000
Ac8 Ac 0.73609 0.25000 0.90248 1.00000
Zn1 Zn 0.94610 0.05197 0.20653 1.00000
Zn2 Zn 0.44610 0.94803 0.29347 1.00000
Zn3 Zn 0.05390 0.55197 0.79347 1.00000
Zn4 Zn 0.55390 0.44803 0.70653 1.00000
Zn5 Zn 0.05390 0.94803 0.79347 1.00000
Zn6 Zn 0.55390 0.05197 0.70653 1.00000
Zn7 Zn 0.94610 0.44803 0.20653 1.00000
Zn8 Zn 0.44610 0.55197 0.29347 1.00000
Zn9 Zn 0.78356 0.56540 0.04948 1.00000
Zn10 Zn 0.28356 0.43460 0.45052 1.00000
Zn11 Zn 0.21644 0.06540 0.95052 1.00000
Zn12 Zn 0.71644 0.93460 0.54948 1.00000
Zn13 Zn 0.21644 0.43460 0.95052 1.00000
Zn14 Zn 0.71644 0.56540 0.54948 1.00000
Zn15 Zn 0.78356 0.93460 0.04948 1.00000
Zn16 Zn 0.28356 0.06540 0.45052 1.00000
Ir1 Ir 0.20408 0.25000 0.30565 1.00000
Ir2 Ir 0.70408 0.75000 0.19435 1.00000
Ir3 Ir 0.79592 0.75000 0.69435 1.00000
Ir4 Ir 0.29592 0.25000 0.80565 1.00000
Ir5 Ir 0.99638 0.25000 0.06883 1.00000
Ir6 Ir 0.49638 0.75000 0.43117 1.00000
Ir7 Ir 0.00362 0.75000 0.93117 1.00000
Ir8 Ir 0.50362 0.25000 0.56883 1.00000
