PuMgSb
Alexandria ALEXAlex-ID: agm005688984 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_268_spg11
Pu(MgSb)2 Pu4Sb3 Mg
2023-06-17 23:16:31.064005
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688984).
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 agm005688984
data_agm005688984
_cell_length_a 4.35392
_cell_length_b 7.94390
_cell_length_c 13.56061
_cell_angle_alpha 89.49985
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 469.00445
_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
Pu1 Pu 0.75000 0.52893 0.39337 1.00000
Pu2 Pu 0.25000 0.97813 0.71881 1.00000
Pu3 Pu 0.75000 0.02187 0.28119 1.00000
Pu4 Pu 0.75000 0.63308 0.08140 1.00000
Pu5 Pu 0.25000 0.47107 0.60663 1.00000
Pu6 Pu 0.25000 0.36692 0.91860 1.00000
Mg1 Mg 0.25000 0.98559 0.09115 1.00000
Mg2 Mg 0.25000 0.85860 0.45662 1.00000
Mg3 Mg 0.75000 0.63804 0.79602 1.00000
Mg4 Mg 0.75000 0.14140 0.54338 1.00000
Mg5 Mg 0.25000 0.36196 0.20398 1.00000
Mg6 Mg 0.75000 0.01441 0.90885 1.00000
Sb1 Sb 0.25000 0.76648 0.91857 1.00000
Sb2 Sb 0.75000 0.27541 0.74747 1.00000
Sb3 Sb 0.75000 0.77174 0.59113 1.00000
Sb4 Sb 0.75000 0.23352 0.08143 1.00000
Sb5 Sb 0.25000 0.22826 0.40887 1.00000
Sb6 Sb 0.25000 0.72459 0.25253 1.00000
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