BF3
Alexandria ALEXAlex-ID: agm071298097 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_5398_spg1
BF3
2024-09-14 16:53:19.476428
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071298097).
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 agm071298097
data_agm071298097
_cell_length_a 7.64782
_cell_length_b 8.93058
_cell_length_c 7.72972
_cell_angle_alpha 81.29909
_cell_angle_beta 96.12892
_cell_angle_gamma 85.36088
_cell_volume 516.34240
_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
B1 B 0.16832 0.59858 0.29671 1.00000
B2 B 0.25927 0.26335 0.84819 1.00000
B3 B 0.70338 0.24168 0.15451 1.00000
B4 B 0.70755 0.96254 0.71073 1.00000
B5 B 0.92177 0.57811 0.86938 1.00000
B6 B 0.66852 0.47117 0.49090 1.00000
B7 B 0.43989 0.88084 0.12265 1.00000
B8 B 0.13344 0.00564 0.50816 1.00000
F1 F 0.91529 0.61989 0.02696 1.00000
F2 F 0.50364 0.49412 0.52865 1.00000
F3 F 0.95698 0.01669 0.49405 1.00000
F4 F 0.63495 0.10914 0.18463 1.00000
F5 F 0.22669 0.91112 0.64089 1.00000
F6 F 0.74925 0.58721 0.42020 1.00000
F7 F 0.29667 0.97360 0.05080 1.00000
F8 F 0.79726 0.49603 0.80911 1.00000
F9 F 0.55005 0.82933 0.01830 1.00000
F10 F 0.75001 0.33081 0.51811 1.00000
F11 F 0.05268 0.61229 0.77607 1.00000
F12 F 0.21218 0.08786 0.38790 1.00000
F13 F 0.27773 0.61000 0.17295 1.00000
F14 F 0.14656 0.22347 0.72383 1.00000
F15 F 0.80430 0.01955 0.83301 1.00000
F16 F 0.47077 0.84022 0.29597 1.00000
F17 F 0.73392 0.81479 0.69965 1.00000
F18 F 0.19896 0.32525 0.97841 1.00000
F19 F 0.60372 0.37024 0.15780 1.00000
F20 F 0.10517 0.72420 0.35137 1.00000
F21 F 0.86972 0.24499 0.12311 1.00000
F22 F 0.43208 0.24462 0.83901 1.00000
F23 F 0.12739 0.46344 0.36731 1.00000
F24 F 0.58191 0.04925 0.60066 1.00000
