Ca2Ac5LaNd
Alexandria ALEXAlex-ID: agm005177260 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_205_spg140
Ca Ac LaNd
2023-01-21 05:57:10.580487
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005177260).
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 agm005177260
data_agm005177260
_cell_length_a 9.28319
_cell_length_b 9.28319
_cell_length_c 11.06377
_cell_angle_alpha 114.80498
_cell_angle_beta 114.80498
_cell_angle_gamma 90.00000
_cell_volume 767.50479
_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
Ca1 Ca 0.11711 0.38289 0.00000 1.00000
Ca2 Ca 0.61711 0.11711 1.00000 1.00000
Ca3 Ca 0.38289 0.88289 0.00000 1.00000
Ca4 Ca 0.88289 0.61711 0.00000 1.00000
Ac1 Ac 0.93695 0.43695 0.29293 1.00000
Ac2 Ac 0.64402 0.14402 0.70707 1.00000
Ac3 Ac 0.06305 0.56305 0.70707 1.00000
Ac4 Ac 0.14402 0.06305 0.70707 1.00000
Ac5 Ac 0.56305 0.64402 0.70707 1.00000
Ac6 Ac 0.85598 0.93695 0.29293 1.00000
Ac7 Ac 0.43695 0.35598 0.29293 1.00000
Ac8 Ac 0.35598 0.85598 0.29293 1.00000
Ac9 Ac 0.50000 0.50000 0.00000 1.00000
Ac10 Ac 0.00000 0.00000 0.00000 1.00000
La1 La 0.25000 0.75000 0.50000 1.00000
La2 La 0.75000 0.25000 0.50000 1.00000
Nd1 Nd 0.25000 0.25000 0.50000 1.00000
Nd2 Nd 0.75000 0.75000 0.50000 1.00000
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