Np8Tl2H3
Alexandria ALEXAlex-ID: agm006366995 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C8_144_spg12
Np Tl NpH3
2024-02-24 13:15:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006366995).
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 agm006366995
data_agm006366995
_cell_length_a 9.46539
_cell_length_b 9.46539
_cell_length_c 4.88856
_cell_angle_alpha 81.87489
_cell_angle_beta 81.87489
_cell_angle_gamma 34.74043
_cell_volume 246.83713
_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 0.40489 0.40489 0.39691 1.00000
Np2 Np 0.59511 0.59511 0.60309 1.00000
Np3 Np 0.90163 0.90163 0.39162 1.00000
Np4 Np 0.09837 0.09837 0.60838 1.00000
Np5 Np 0.34384 0.82838 0.11028 1.00000
Np6 Np 0.82838 0.34384 0.11028 1.00000
Np7 Np 0.17162 0.65616 0.88972 1.00000
Np8 Np 0.65616 0.17162 0.88972 1.00000
Tl1 Tl 0.75055 0.75055 0.87039 1.00000
Tl2 Tl 0.24945 0.24945 0.12961 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
H2 H 0.75646 0.24354 0.50000 1.00000
H3 H 0.24354 0.75646 0.50000 1.00000
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