Sc3VF12
Alexandria ALEXAlex-ID: agm077437293 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_45_spg229
ScVF6 ScF3
2025-01-14 13:28:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077437293).
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 agm077437293
data_agm077437293
_cell_length_a 6.94978
_cell_length_b 6.95327
_cell_length_c 6.95399
_cell_angle_alpha 109.52044
_cell_angle_beta 109.43874
_cell_angle_gamma 109.44660
_cell_volume 258.71060
_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
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.00000 0.50000 0.50000 1.00000
Sc3 Sc 0.50000 0.00000 0.50000 1.00000
V1 V 0.00000 0.00000 0.00000 1.00000
F1 F 0.73643 0.99997 0.77163 1.00000
F2 F 0.54076 0.76995 0.27080 1.00000
F3 F 0.26357 0.00003 0.22837 1.00000
F4 F 0.23280 0.72861 0.46145 1.00000
F5 F 0.23000 0.26609 0.00406 1.00000
F6 F 0.45924 0.23005 0.72920 1.00000
F7 F 0.77000 0.73391 0.99594 1.00000
F8 F 0.26895 0.53828 0.76924 1.00000
F9 F 0.76721 0.27139 0.53855 1.00000
F10 F 0.99857 0.77229 0.73469 1.00000
F11 F 0.73105 0.46172 0.23076 1.00000
F12 F 0.00143 0.22771 0.26531 1.00000
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