Np2Ti2Cu3
Alexandria ALEXAlex-ID: agm010044772 · 空间群: I2_12_12_1 (#24)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_92_spg199
Ti3Cu4 Np Cu
2024-04-20 04:30:10.657680
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010044772).
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 agm010044772
data_agm010044772
_cell_length_a 6.71322
_cell_length_b 6.71322
_cell_length_c 7.40814
_cell_angle_alpha 56.48450
_cell_angle_beta 56.48450
_cell_angle_gamma 79.44421
_cell_volume 228.49148
_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
Np1 Np 0.54288 0.18269 0.24358 1.00000
Np2 Np 0.68569 0.05051 0.52814 1.00000
Np3 Np 0.81731 0.45712 0.75642 1.00000
Np4 Np 0.94949 0.31431 0.47186 1.00000
Ti1 Ti 0.05176 0.00017 0.24865 1.00000
Ti2 Ti 0.50430 0.55314 0.19597 1.00000
Ti3 Ti 0.44686 0.49570 0.80403 1.00000
Ti4 Ti 0.99983 0.94824 0.75135 1.00000
Cu1 Cu 0.51220 0.01006 0.99072 1.00000
Cu2 Cu 0.98994 0.48780 0.00928 1.00000
Cu3 Cu 0.28266 0.71734 0.50000 1.00000
Cu4 Cu 0.21847 0.78153 0.00000 1.00000
Cu5 Cu 0.24871 0.24984 0.72564 1.00000
Cu6 Cu 0.75016 0.75129 0.27436 1.00000
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