Na3CrF6
Alexandria ALEXAlex-ID: agm082199769 · 空间群: Ia-3 (#206)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_50_spg199
Na3CrF6
2025-02-25 20:18:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm082199769).
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 agm082199769
data_agm082199769
_cell_length_a 8.95671
_cell_length_b 8.95671
_cell_length_c 8.95671
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 553.12582
_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 0.71210 0.46210 0.25000 1.00000
Na2 Na 0.28790 0.53790 0.75000 1.00000
Na3 Na 0.78790 0.03790 0.75000 1.00000
Na4 Na 0.21210 0.96210 0.25000 1.00000
Na5 Na 0.25000 0.71210 0.46210 1.00000
Na6 Na 0.75000 0.28790 0.53790 1.00000
Na7 Na 0.75000 0.78790 0.03790 1.00000
Na8 Na 0.25000 0.21210 0.96210 1.00000
Na9 Na 0.46210 0.25000 0.71210 1.00000
Na10 Na 0.53790 0.75000 0.28790 1.00000
Na11 Na 0.03790 0.75000 0.78790 1.00000
Na12 Na 0.96210 0.25000 0.21210 1.00000
Cr1 Cr 0.50000 0.50000 0.50000 1.00000
Cr2 Cr 0.50000 0.00000 0.00000 1.00000
Cr3 Cr 0.00000 0.50000 0.00000 1.00000
Cr4 Cr 0.00000 0.00000 0.50000 1.00000
F1 F 0.99847 0.04980 0.30188 1.00000
F2 F 0.00153 0.95020 0.69812 1.00000
F3 F 0.24792 0.69659 0.19812 1.00000
F4 F 0.75208 0.30341 0.80188 1.00000
F5 F 0.50153 0.80341 0.05133 1.00000
F6 F 0.49847 0.19659 0.94867 1.00000
F7 F 0.25208 0.45020 0.44867 1.00000
F8 F 0.74792 0.54980 0.55133 1.00000
F9 F 0.30188 0.99847 0.04980 1.00000
F10 F 0.69812 0.00153 0.95020 1.00000
F11 F 0.19812 0.24792 0.69659 1.00000
F12 F 0.80188 0.75208 0.30341 1.00000
F13 F 0.05133 0.50153 0.80341 1.00000
F14 F 0.94867 0.49847 0.19659 1.00000
F15 F 0.44867 0.25208 0.45020 1.00000
F16 F 0.55133 0.74792 0.54980 1.00000
F17 F 0.04980 0.30188 0.99847 1.00000
F18 F 0.95020 0.69812 0.00153 1.00000
F19 F 0.69659 0.19812 0.24792 1.00000
F20 F 0.30341 0.80188 0.75208 1.00000
F21 F 0.80341 0.05133 0.50153 1.00000
F22 F 0.19659 0.94867 0.49847 1.00000
F23 F 0.45020 0.44867 0.25208 1.00000
F24 F 0.54980 0.55133 0.74792 1.00000
