NpTl2AsO6
Alexandria ALEXAlex-ID: agm004923398 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1962_spg1
Np3TlO9 NpO3 As2O3 Tl3AsO4
2023-01-15 03:41:10.094519
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004923398).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004923398
data_agm004923398
_cell_length_a 5.73898
_cell_length_b 5.74453
_cell_length_c 7.00281
_cell_angle_alpha 65.96656
_cell_angle_beta 65.97576
_cell_angle_gamma 79.79401
_cell_volume 192.56924
_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 0.00475 0.00182 0.00564 1.00000
Tl1 Tl 0.75682 0.28327 0.44141 1.00000
Tl2 Tl 0.27117 0.76491 0.45367 1.00000
As1 As 0.44226 0.44137 0.94009 1.00000
O1 O 0.20646 0.20535 0.71197 1.00000
O2 O 0.86288 0.85320 0.88228 1.00000
O3 O 0.28853 0.66688 0.06654 1.00000
O4 O 0.66761 0.28531 0.06651 1.00000
O5 O 0.18578 0.18580 0.11926 1.00000
O6 O 0.81372 0.81209 0.31264 1.00000
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