CeScF7
Alexandria ALEXAlex-ID: agm024226811 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_8_spg4
CeF4 ScF3
2024-11-09 19:39:56.123986
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024226811).
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 agm024226811
data_agm024226811
_cell_length_a 5.80622
_cell_length_b 6.03716
_cell_length_c 8.25760
_cell_angle_alpha 78.64634
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 283.78961
_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
Ce1 Ce 0.70232 0.33386 0.69471 1.00000
Ce2 Ce 0.20232 0.66614 0.30529 1.00000
Sc1 Sc 0.70850 0.19220 0.22687 1.00000
Sc2 Sc 0.20850 0.80780 0.77313 1.00000
F1 F 0.87287 0.55488 0.48209 1.00000
F2 F 0.37287 0.44512 0.51791 1.00000
F3 F 0.43525 0.06979 0.76743 1.00000
F4 F 0.93525 0.93021 0.23257 1.00000
F5 F 0.96025 0.05239 0.75756 1.00000
F6 F 0.46025 0.94761 0.24244 1.00000
F7 F 0.99123 0.54202 0.78720 1.00000
F8 F 0.49123 0.45798 0.21280 1.00000
F9 F 0.70171 0.24222 0.97794 1.00000
F10 F 0.20171 0.75778 0.02206 1.00000
F11 F 0.70781 0.14473 0.47732 1.00000
F12 F 0.20781 0.85527 0.52268 1.00000
F13 F 0.49642 0.60967 0.77652 1.00000
F14 F 0.99642 0.39033 0.22348 1.00000
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