AcBe5P4
Alexandria ALEXAlex-ID: agm006082829 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_465_spg71
Be3P2 Be AcP
2023-10-10 19:01:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006082829).
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 agm006082829
data_agm006082829
_cell_length_a 3.75641
_cell_length_b 7.20056
_cell_length_c 10.82688
_cell_angle_alpha 89.99999
_cell_angle_beta 89.99985
_cell_angle_gamma 90.00009
_cell_volume 292.84847
_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
Ac1 Ac 0.25177 1.00000 1.00000 1.00000
Ac2 Ac 0.74823 0.50000 0.50000 1.00000
Be1 Be 0.74994 0.28398 0.19353 1.00000
Be2 Be 0.74994 0.28398 0.80647 1.00000
Be3 Be 0.74783 0.00000 0.50000 1.00000
Be4 Be 0.74994 0.71602 0.19353 1.00000
Be5 Be 0.74994 0.71602 0.80647 1.00000
Be6 Be 0.25006 0.78398 0.30647 1.00000
Be7 Be 0.25006 0.78398 0.69353 1.00000
Be8 Be 0.25217 0.50000 0.00000 1.00000
Be9 Be 0.25006 0.21602 0.69353 1.00000
Be10 Be 0.25006 0.21602 0.30647 1.00000
P1 P 0.75211 0.32492 1.00000 1.00000
P2 P 0.75036 1.00000 0.26339 1.00000
P3 P 0.75036 1.00000 0.73661 1.00000
P4 P 0.75211 0.67508 1.00000 1.00000
P5 P 0.24789 0.82492 0.50000 1.00000
P6 P 0.24964 0.50000 0.23661 1.00000
P7 P 0.24964 0.50000 0.76339 1.00000
P8 P 0.24789 0.17508 0.50000 1.00000
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