CaNd3Ir
Alexandria ALEXAlex-ID: agm003720003 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5305_spg14
Nd5Ir2 Ca Nd
2022-04-15 13:28:35.776417
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003720003).
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 agm003720003
data_agm003720003
_cell_length_a 7.65056
_cell_length_b 8.16252
_cell_length_c 10.53812
_cell_angle_alpha 105.90504
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 632.88955
_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 0.95485 0.69985 0.25121 1.00000
Ca2 Ca 0.04515 0.30015 0.74879 1.00000
Ca3 Ca 0.45485 0.30015 0.24879 1.00000
Ca4 Ca 0.54515 0.69985 0.75121 1.00000
Nd1 Nd 0.12712 0.08924 0.39492 1.00000
Nd2 Nd 0.87288 0.91076 0.60508 1.00000
Nd3 Nd 0.62712 0.91076 0.10508 1.00000
Nd4 Nd 0.37288 0.08924 0.89492 1.00000
Nd5 Nd 0.49412 0.79080 0.37747 1.00000
Nd6 Nd 0.50588 0.20920 0.62253 1.00000
Nd7 Nd 0.99412 0.20920 0.12253 1.00000
Nd8 Nd 0.00588 0.79080 0.87747 1.00000
Nd9 Nd 0.20378 0.57944 0.52746 1.00000
Nd10 Nd 0.79622 0.42056 0.47254 1.00000
Nd11 Nd 0.70378 0.42056 0.97254 1.00000
Nd12 Nd 0.29622 0.57944 0.02746 1.00000
Ir1 Ir 0.26104 0.94047 0.60540 1.00000
Ir2 Ir 0.73896 0.05953 0.39460 1.00000
Ir3 Ir 0.76104 0.05953 0.89460 1.00000
Ir4 Ir 0.23896 0.94047 0.10540 1.00000
