KLiNi2H3(SeO5)2
Alexandria ALEXAlex-ID: agm005247352 · 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
ABC2D2E3F10_21_spg1
Ni3H2Se3O10 KLiSeO4 Ni(HO)2 KNi2H3(SeO5)2 Li2SeO4
2023-05-07 23:50:21.319800
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247352).
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 agm005247352
data_agm005247352
_cell_length_a 5.70429
_cell_length_b 5.55206
_cell_length_c 8.10706
_cell_angle_alpha 104.84608
_cell_angle_beta 94.02013
_cell_angle_gamma 104.74113
_cell_volume 237.48768
_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
K1 K 0.56215 0.11813 0.51959 1.00000
Li1 Li 0.90558 0.72348 0.23878 1.00000
Ni1 Ni 0.03901 0.38752 0.90291 1.00000
Ni2 Ni 0.48892 0.06392 0.02627 1.00000
H1 H 0.44271 0.49729 0.19853 1.00000
H2 H 0.42603 0.63732 0.81126 1.00000
H3 H 0.51492 0.55292 0.03110 1.00000
Se1 Se 0.07109 0.79311 0.66537 1.00000
Se2 Se 0.04335 0.24115 0.28295 1.00000
O1 O 0.91076 0.84820 0.50570 1.00000
O2 O 0.30335 0.68974 0.59253 1.00000
O3 O 0.19540 0.07950 0.82515 1.00000
O4 O 0.88554 0.57000 0.74214 1.00000
O5 O 0.75334 0.03148 0.20433 1.00000
O6 O 0.09434 0.46466 0.16358 1.00000
O7 O 0.57342 0.47246 0.12844 1.00000
O8 O 0.37699 0.65688 0.92657 1.00000
O9 O 0.71716 0.14217 0.86245 1.00000
O10 O 0.22226 0.03944 0.20802 1.00000
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