Cs3Ba2NpO6
Alexandria ALEXAlex-ID: agm031876019 · 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
AB2C3D6_28_spg12
Ba3NpO6 Cs4NpO5 BaO Cs
2025-01-23 05:35:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm031876019).
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 agm031876019
data_agm031876019
_cell_length_a 9.27669
_cell_length_b 9.27669
_cell_length_c 8.35416
_cell_angle_alpha 73.24420
_cell_angle_beta 106.75580
_cell_angle_gamma 156.55524
_cell_volume 273.35883
_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
Cs1 Cs 0.50000 0.50000 0.00000 1.00000
Cs2 Cs 0.16578 0.83422 0.33582 1.00000
Cs3 Cs 0.83422 0.16578 0.66418 1.00000
Ba1 Ba 0.16661 0.83339 0.84464 1.00000
Ba2 Ba 0.83339 0.16661 0.15536 1.00000
Np1 Np 0.50000 0.50000 0.50000 1.00000
O1 O 0.61487 0.38513 0.57591 1.00000
O2 O 0.32386 0.67614 0.93699 1.00000
O3 O 0.38513 0.61487 0.42409 1.00000
O4 O 0.99755 0.00245 0.32970 1.00000
O5 O 0.00245 0.99755 0.67030 1.00000
O6 O 0.67614 0.32386 0.06301 1.00000
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