Ca2PuMg2N4
Alexandria ALEXAlex-ID: agm004564643 · 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
AB2C2D4_337_spg12
CaMg2N2 CaPuN2
2022-06-19 18:38:03.327627
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004564643).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004564643
data_agm004564643
_cell_length_a 3.47281
_cell_length_b 8.32877
_cell_length_c 7.03795
_cell_angle_alpha 134.50374
_cell_angle_beta 104.28354
_cell_angle_gamma 90.00000
_cell_volume 136.22133
_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
Ca1 Ca 0.18169 0.57784 0.36338 1.00000
Ca2 Ca 0.81831 0.42216 0.63662 1.00000
Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Mg1 Mg 0.63390 0.88981 0.26780 1.00000
Mg2 Mg 0.36610 0.11019 0.73220 1.00000
N1 N 0.21026 0.11543 0.42053 1.00000
N2 N 0.78974 0.88457 0.57947 1.00000
N3 N 0.42313 0.74135 0.84625 1.00000
N4 N 0.57687 0.25865 0.15375 1.00000
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