NaSrFeH2OF6
Alexandria ALEXAlex-ID: agm006345481 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE2F6_0_spg14
H2O NaSrFeF6
2025-01-18 07:28:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006345481).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006345481
data_agm006345481
_cell_length_a 5.92559
_cell_length_b 5.80796
_cell_length_c 17.09940
_cell_angle_alpha 90.00000
_cell_angle_beta 95.56702
_cell_angle_gamma 90.00000
_cell_volume 585.71037
_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
Na1 Na 0.24170 0.87602 0.75222 1.00000
Na2 Na 0.75830 0.37602 0.74778 1.00000
Na3 Na 0.75830 0.12398 0.24778 1.00000
Na4 Na 0.24170 0.62398 0.25222 1.00000
Sr1 Sr 0.30673 0.33388 0.90075 1.00000
Sr2 Sr 0.69327 0.83388 0.59925 1.00000
Sr3 Sr 0.69327 0.66612 0.09925 1.00000
Sr4 Sr 0.30673 0.16612 0.40075 1.00000
Fe1 Fe 0.78052 0.83257 0.85952 1.00000
Fe2 Fe 0.21948 0.33257 0.64048 1.00000
Fe3 Fe 0.21948 0.16743 0.14048 1.00000
Fe4 Fe 0.78052 0.66743 0.35952 1.00000
H1 H 0.79978 0.39855 0.94808 1.00000
H2 H 0.20022 0.89855 0.55192 1.00000
H3 H 0.20022 0.60145 0.05192 1.00000
H4 H 0.79978 0.10145 0.44808 1.00000
H5 H 0.74656 0.17993 0.99812 1.00000
H6 H 0.25344 0.67993 0.50188 1.00000
H7 H 0.25344 0.82007 0.00188 1.00000
H8 H 0.74656 0.32007 0.49812 1.00000
O1 O 0.70565 0.34312 0.98937 1.00000
O2 O 0.29435 0.84312 0.51063 1.00000
O3 O 0.29435 0.65688 0.01063 1.00000
O4 O 0.70565 0.15688 0.48937 1.00000
F1 F 0.92763 0.52292 0.87760 1.00000
F2 F 0.07237 0.02292 0.62240 1.00000
F3 F 0.07237 0.47708 0.12240 1.00000
F4 F 0.92763 0.97708 0.37760 1.00000
F5 F 0.49680 0.65540 0.83880 1.00000
F6 F 0.50320 0.15540 0.66120 1.00000
F7 F 0.50320 0.34460 0.16120 1.00000
F8 F 0.49680 0.84460 0.33880 1.00000
F9 F 0.07561 0.98117 0.87209 1.00000
F10 F 0.92439 0.48117 0.62791 1.00000
F11 F 0.92439 0.01883 0.12791 1.00000
F12 F 0.07561 0.51883 0.37209 1.00000
F13 F 0.60457 0.11214 0.83474 1.00000
F14 F 0.39543 0.61214 0.66526 1.00000
F15 F 0.39543 0.88786 0.16526 1.00000
F16 F 0.60457 0.38786 0.33474 1.00000
F17 F 0.83325 0.79249 0.74804 1.00000
F18 F 0.16675 0.29249 0.75196 1.00000
F19 F 0.16675 0.20751 0.25196 1.00000
F20 F 0.83325 0.70751 0.24804 1.00000
F21 F 0.74423 0.86513 0.97109 1.00000
F22 F 0.25577 0.36513 0.52891 1.00000
F23 F 0.25577 0.13487 0.02891 1.00000
F24 F 0.74423 0.63487 0.47109 1.00000
