Er2(PuTi)3
Alexandria ALEXAlex-ID: agm009737682 · 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
A2B3C3_178_spg2
Er Pu Ti
2024-04-06 15:03:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009737682).
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 agm009737682
data_agm009737682
_cell_length_a 4.93655
_cell_length_b 5.47336
_cell_length_c 13.12416
_cell_angle_alpha 96.52724
_cell_angle_beta 89.94140
_cell_angle_gamma 89.89907
_cell_volume 352.30909
_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
Er1 Er 0.25075 0.14104 0.86396 1.00000
Er2 Er 0.74932 0.89978 0.41599 1.00000
Er3 Er 0.25068 0.10022 0.58401 1.00000
Er4 Er 0.74925 0.85896 0.13604 1.00000
Pu1 Pu 0.24672 0.23612 0.31341 1.00000
Pu2 Pu 0.75095 0.72758 0.88391 1.00000
Pu3 Pu 0.24905 0.27242 0.11609 1.00000
Pu4 Pu 0.75328 0.76388 0.68659 1.00000
Pu5 Pu 0.74763 0.37866 0.29320 1.00000
Pu6 Pu 0.25237 0.62134 0.70680 1.00000
Ti1 Ti 0.75020 0.42892 0.53388 1.00000
Ti2 Ti 0.24998 0.65551 0.00422 1.00000
Ti3 Ti 0.75002 0.34449 0.99578 1.00000
Ti4 Ti 0.24980 0.57108 0.46612 1.00000
Ti5 Ti 0.24909 0.75502 0.26419 1.00000
Ti6 Ti 0.75091 0.24498 0.73581 1.00000
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