Nd8AuC4
Alexandria ALEXAlex-ID: agm097326609 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1594_spg1
Nd2Au Nd4C5 Nd
2025-06-07 11:39:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097326609).
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 agm097326609
data_agm097326609
_cell_length_a 3.68410
_cell_length_b 9.69972
_cell_length_c 9.97422
_cell_angle_alpha 114.14780
_cell_angle_beta 89.18971
_cell_angle_gamma 101.09076
_cell_volume 318.33181
_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
Nd1 Nd 0.11695 0.69187 0.11720 1.00000
Nd2 Nd 0.92363 0.32312 0.12013 1.00000
Nd3 Nd 0.93070 0.30472 0.47146 1.00000
Nd4 Nd 0.76105 0.99092 0.77516 1.00000
Nd5 Nd 0.27691 0.00072 0.47903 1.00000
Nd6 Nd 0.59303 0.63837 0.43397 1.00000
Nd7 Nd 0.09995 0.67095 0.75188 1.00000
Nd8 Nd 0.44571 0.35761 0.80148 1.00000
Au1 Au 0.27502 0.03086 0.08142 1.00000
C1 C 0.18179 0.82142 0.59950 1.00000
C2 C 0.52404 0.51030 0.11326 1.00000
C3 C 0.51527 0.48943 0.61138 1.00000
C4 C 0.85597 0.16970 0.64412 1.00000
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