CePr(H3Pt)2
Alexandria ALEXAlex-ID: agm007792425 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_572_spg15
PrH4Pt CeH3 CePt3
2024-03-05 14:13:46.722368
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007792425).
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 agm007792425
data_agm007792425
_cell_length_a 6.16283
_cell_length_b 6.16283
_cell_length_c 8.21867
_cell_angle_alpha 63.72699
_cell_angle_beta 63.72699
_cell_angle_gamma 82.52517
_cell_volume 250.14422
_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
Ce1 Ce 0.87023 0.12977 0.25000 1.00000
Ce2 Ce 0.12977 0.87023 0.75000 1.00000
Pr1 Pr 0.37414 0.62586 0.25000 1.00000
Pr2 Pr 0.62586 0.37414 0.75000 1.00000
H1 H 0.13992 0.89789 0.41395 1.00000
H2 H 0.10211 0.86008 0.08605 1.00000
H3 H 0.86008 0.10211 0.58605 1.00000
H4 H 0.89789 0.13992 0.91395 1.00000
H5 H 0.41756 0.18251 0.42852 1.00000
H6 H 0.81749 0.58244 0.07148 1.00000
H7 H 0.58244 0.81749 0.57148 1.00000
H8 H 0.18251 0.41756 0.92852 1.00000
H9 H 0.58818 0.33485 0.07931 1.00000
H10 H 0.66515 0.41182 0.42069 1.00000
H11 H 0.41182 0.66515 0.92069 1.00000
H12 H 0.33485 0.58818 0.57931 1.00000
Pt1 Pt 0.11950 0.36369 0.75677 1.00000
Pt2 Pt 0.63631 0.88050 0.74323 1.00000
Pt3 Pt 0.88050 0.63631 0.24323 1.00000
Pt4 Pt 0.36369 0.11950 0.25677 1.00000
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