Ba2NpPdSe5
Alexandria ALEXAlex-ID: agm005157066 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_211_spg36
BaSe Ba5(NpSe4)3 BaNpPdSe3 PdSe
2023-01-19 13:51:46.232600
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157066).
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 agm005157066
data_agm005157066
_cell_length_a 4.25785
_cell_length_b 9.58868
_cell_length_c 13.32331
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.82798
_cell_volume 530.37622
_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
Ba1 Ba 0.88391 0.76781 0.83734 1.00000
Ba2 Ba 0.12329 0.24658 0.69902 1.00000
Ba3 Ba 0.11609 0.23219 0.33734 1.00000
Ba4 Ba 0.87671 0.75342 0.19902 1.00000
Np1 Np 0.80683 0.61366 0.52052 1.00000
Np2 Np 0.19317 0.38634 0.02052 1.00000
Pd1 Pd 0.56472 0.12944 0.92737 1.00000
Pd2 Pd 0.43528 0.87056 0.42737 1.00000
Se1 Se 0.34090 0.68180 0.01743 1.00000
Se2 Se 0.69975 0.39951 0.87893 1.00000
Se3 Se 0.50080 0.00160 0.76080 1.00000
Se4 Se 0.30500 0.61000 0.66197 1.00000
Se5 Se 0.95555 0.91110 0.52058 1.00000
Se6 Se 0.65910 0.31820 0.51743 1.00000
Se7 Se 0.30025 0.60049 0.37893 1.00000
Se8 Se 0.49920 0.99840 0.26080 1.00000
Se9 Se 0.69500 0.39000 0.16197 1.00000
Se10 Se 0.04445 0.08890 0.02058 1.00000
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