Np2Ti5Sb3H2
Alexandria ALEXAlex-ID: agm006404516 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3D5_12_spg139
Np2Sb TiH2 Ti4Sb2H Np
2024-02-27 09:31:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006404516).
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 agm006404516
data_agm006404516
_cell_length_a 12.60319
_cell_length_b 12.60319
_cell_length_c 12.60319
_cell_angle_alpha 160.99294
_cell_angle_beta 160.99294
_cell_angle_gamma 27.00626
_cell_volume 212.25866
_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 0.70784 0.70784 0.00000 1.00000
Np2 Np 0.29216 0.29216 0.00000 1.00000
Ti1 Ti 0.58201 0.08201 0.50000 1.00000
Ti2 Ti 0.41799 0.91799 0.50000 1.00000
Ti3 Ti 0.08201 0.58201 0.50000 1.00000
Ti4 Ti 0.91799 0.41799 0.50000 1.00000
Ti5 Ti 0.50000 0.50000 0.00000 1.00000
Sb1 Sb 0.16285 0.16285 0.00000 1.00000
Sb2 Sb 0.83715 0.83715 0.00000 1.00000
Sb3 Sb 0.00000 0.00000 0.00000 1.00000
H1 H 0.41861 0.41861 0.00000 1.00000
H2 H 0.58139 0.58139 0.00000 1.00000
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