PaH8Ir2Pt
Alexandria ALEXAlex-ID: agm004875563 · 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
ABC2D8_736_spg12
PaIr3 PaPt3 H2
2023-01-01 22:27:45.195081
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875563).
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 agm004875563
data_agm004875563
_cell_length_a 4.13050
_cell_length_b 5.01284
_cell_length_c 6.33021
_cell_angle_alpha 61.33735
_cell_angle_beta 70.95849
_cell_angle_gamma 65.66997
_cell_volume 103.42929
_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
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
H1 H 0.86384 0.76411 0.50821 1.00000
H2 H 0.69558 0.48368 0.12517 1.00000
H3 H 0.13616 0.23589 0.49179 1.00000
H4 H 0.30442 0.51632 0.87483 1.00000
H5 H 0.62244 0.00914 0.24054 1.00000
H6 H 0.37756 0.99086 0.75946 1.00000
H7 H 0.12788 0.00914 0.24054 1.00000
H8 H 0.87212 0.99086 0.75946 1.00000
Ir1 Ir 0.23610 0.33474 0.19307 1.00000
Ir2 Ir 0.76390 0.66526 0.80693 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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