PrHg(H3Pt)2
Alexandria ALEXAlex-ID: agm007456074 · 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_409_spg15
PrH5Pt HgH4 PrHgPt4
2024-03-26 06:29:18.504516
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007456074).
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 agm007456074
data_agm007456074
_cell_length_a 6.67033
_cell_length_b 6.67033
_cell_length_c 6.87293
_cell_angle_alpha 60.43153
_cell_angle_beta 60.43153
_cell_angle_gamma 63.59154
_cell_volume 222.99784
_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
Pr1 Pr 0.79868 0.20132 0.25000 1.00000
Pr2 Pr 0.20132 0.79868 0.75000 1.00000
Hg1 Hg 0.34056 0.65944 0.25000 1.00000
Hg2 Hg 0.65944 0.34056 0.75000 1.00000
H1 H 0.16858 0.99581 0.34614 1.00000
H2 H 0.00419 0.83142 0.15386 1.00000
H3 H 0.83142 0.00419 0.65386 1.00000
H4 H 0.99581 0.16858 0.84614 1.00000
H5 H 0.30709 0.21134 0.47191 1.00000
H6 H 0.78866 0.69291 0.02809 1.00000
H7 H 0.69291 0.78866 0.52809 1.00000
H8 H 0.21134 0.30709 0.97191 1.00000
H9 H 0.57722 0.00085 0.20552 1.00000
H10 H 0.99915 0.42278 0.29448 1.00000
H11 H 0.42278 0.99915 0.79448 1.00000
H12 H 0.00085 0.57722 0.70552 1.00000
Pt1 Pt 0.22743 0.29699 0.71561 1.00000
Pt2 Pt 0.70301 0.77257 0.78439 1.00000
Pt3 Pt 0.77257 0.70301 0.28439 1.00000
Pt4 Pt 0.29699 0.22743 0.21561 1.00000
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