BaPm2F8
Alexandria ALEXAlex-ID: agm077900196 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_5_spg12
BaPm2F8
2025-01-09 12:47:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077900196).
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 agm077900196
data_agm077900196
_cell_length_a 6.52599
_cell_length_b 6.52599
_cell_length_c 4.40572
_cell_angle_alpha 84.37535
_cell_angle_beta 95.62465
_cell_angle_gamma 67.31280
_cell_volume 170.38627
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Pm1 Pm 0.32284 0.32284 0.00000 1.00000
Pm2 Pm 0.67716 0.67716 0.00000 1.00000
F1 F 0.04812 0.67474 0.06330 1.00000
F2 F 0.95188 0.32526 0.93670 1.00000
F3 F 0.67474 0.04812 0.93670 1.00000
F4 F 0.32526 0.95188 0.06330 1.00000
F5 F 0.25335 0.25335 0.50000 1.00000
F6 F 0.74665 0.74665 0.50000 1.00000
F7 F 0.38616 0.61384 0.71728 1.00000
F8 F 0.61384 0.38616 0.28272 1.00000
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