Nd8TiCo4
Alexandria ALEXAlex-ID: agm098048769 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_774_spg1
Nd3Co Nd5Co2 Nd2Ti2Co3
2025-06-19 18:37:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098048769).
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 agm098048769
data_agm098048769
_cell_length_a 3.71159
_cell_length_b 9.85583
_cell_length_c 10.04088
_cell_angle_alpha 68.79095
_cell_angle_beta 89.95169
_cell_angle_gamma 90.04434
_cell_volume 342.42384
_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 0.11592 0.11598 0.32376 1.00000
Nd2 Nd 0.11435 0.69757 0.98016 1.00000
Nd3 Nd 0.61332 0.59436 0.65279 1.00000
Nd4 Nd 0.11584 0.25247 0.68938 1.00000
Nd5 Nd 0.61444 0.81614 0.27570 1.00000
Nd6 Nd 0.61687 0.43929 0.33503 1.00000
Nd7 Nd 0.61795 0.30040 0.99786 1.00000
Nd8 Nd 0.61426 0.94672 0.63928 1.00000
Ti1 Ti 0.61542 0.99972 0.93548 1.00000
Co1 Co 0.11499 0.03864 0.05857 1.00000
Co2 Co 0.11818 0.40247 0.14668 1.00000
Co3 Co 0.11478 0.57472 0.45950 1.00000
Co4 Co 0.11369 0.82152 0.50584 1.00000
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