ErPu3(HfP3)2
Alexandria ALEXAlex-ID: agm044195014 · 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
AB2C3D6_1_spg12
ErPu2P3 PuHfP2 ErP
2024-10-16 08:36:33.599306
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044195014).
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 agm044195014
data_agm044195014
_cell_length_a 6.73798
_cell_length_b 6.73798
_cell_length_c 6.69772
_cell_angle_alpha 80.34430
_cell_angle_beta 80.34430
_cell_angle_gamma 120.01939
_cell_volume 248.02329
_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 0.00000 0.00000 0.50000 1.00000
Pu1 Pu 0.83666 0.16334 0.00000 1.00000
Pu2 Pu 0.16334 0.83666 0.00000 1.00000
Pu3 Pu 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.66764 0.33236 0.50000 1.00000
Hf2 Hf 0.33236 0.66764 0.50000 1.00000
P1 P 0.57637 0.91957 0.74022 1.00000
P2 P 0.73493 0.73493 0.26361 1.00000
P3 P 0.42363 0.08043 0.25978 1.00000
P4 P 0.91957 0.57637 0.74022 1.00000
P5 P 0.26507 0.26507 0.73639 1.00000
P6 P 0.08043 0.42363 0.25978 1.00000
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