Np2ZnGa3
Alexandria ALEXAlex-ID: agm005683864 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_14_spg194
Np2ZnGa3
2023-08-25 14:24:32.969387
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683864).
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 agm005683864
data_agm005683864
_cell_length_a 4.76196
_cell_length_b 4.76195
_cell_length_c 12.47165
_cell_angle_alpha 78.99069
_cell_angle_beta 78.99028
_cell_angle_gamma 120.02888
_cell_volume 226.26908
_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 0.87248 0.37308 0.12718 1.00000
Np2 Np 0.62716 0.12777 0.37258 1.00000
Np3 Np 0.12752 0.62692 0.87282 1.00000
Np4 Np 0.37284 0.87223 0.62742 1.00000
Zn1 Zn 0.08327 0.91704 0.24985 1.00000
Zn2 Zn 0.91673 0.08296 0.75015 1.00000
Ga1 Ga 0.16522 0.33127 0.50166 1.00000
Ga2 Ga 0.66869 0.83473 0.99839 1.00000
Ga3 Ga 0.83478 0.66873 0.49834 1.00000
Ga4 Ga 0.33131 0.16527 0.00161 1.00000
Ga5 Ga 0.41698 0.58328 0.24988 1.00000
Ga6 Ga 0.58302 0.41672 0.75012 1.00000
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