TmSc3F12
Alexandria ALEXAlex-ID: agm080631903 · 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
TmScF6 ScF3
2025-02-23 09:32:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080631903).
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
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# CIF generated by HEAS from Alexandria entry agm080631903
data_agm080631903
_cell_length_a 7.13793
_cell_length_b 7.13801
_cell_length_c 7.14141
_cell_angle_alpha 109.45918
_cell_angle_beta 109.44826
_cell_angle_gamma 109.47056
_cell_volume 280.22256
_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
Tm1 Tm 0.00000 0.00000 0.50000 1.00000
Sc1 Sc 0.00000 0.50000 0.00000 1.00000
Sc2 Sc 0.50000 0.50000 0.50000 1.00000
Sc3 Sc 0.50000 0.00000 0.00000 1.00000
F1 F 0.48541 0.74094 0.74444 1.00000
F2 F 0.51459 0.25906 0.25556 1.00000
F3 F 0.26775 0.24638 0.49948 1.00000
F4 F 0.73225 0.75362 0.50052 1.00000
F5 F 0.24717 0.99719 0.76470 1.00000
F6 F 0.25839 0.75888 0.01729 1.00000
F7 F 0.00455 0.26869 0.75054 1.00000
F8 F 0.75283 0.00281 0.23530 1.00000
F9 F 0.24185 0.48587 0.24405 1.00000
F10 F 0.75815 0.51413 0.75595 1.00000
F11 F 0.74161 0.24112 0.98271 1.00000
F12 F 0.99545 0.73131 0.24946 1.00000
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