B2H5Pt2
Alexandria ALEXAlex-ID: agm007307482 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1620_spg8
B2H5 BH9 BPt2
2024-02-09 06:26:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007307482).
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 agm007307482
data_agm007307482
_cell_length_a 7.71898
_cell_length_b 7.71898
_cell_length_c 11.10604
_cell_angle_alpha 58.96986
_cell_angle_beta 58.96986
_cell_angle_gamma 20.10017
_cell_volume 193.75649
_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
B1 B 0.14195 0.14198 0.60787 1.00000
B2 B 0.89640 0.89639 0.25424 1.00000
B3 B 0.14198 0.14195 0.10787 1.00000
B4 B 0.89639 0.89640 0.75424 1.00000
H1 H 0.82164 0.82164 0.23159 1.00000
H2 H 0.62612 0.62603 0.41902 1.00000
H3 H 0.82164 0.82164 0.73159 1.00000
H4 H 0.62603 0.62612 0.91902 1.00000
H5 H 0.15635 0.15624 0.20419 1.00000
H6 H 0.86778 0.86778 0.88791 1.00000
H7 H 0.15624 0.15635 0.70419 1.00000
H8 H 0.86778 0.86778 0.38791 1.00000
H9 H 0.98802 0.98803 0.02378 1.00000
H10 H 0.98803 0.98802 0.52378 1.00000
Pt1 Pt 0.73200 0.73197 0.92673 1.00000
Pt2 Pt 0.73197 0.73200 0.42673 1.00000
Pt3 Pt 0.51768 0.51768 0.10830 1.00000
Pt4 Pt 0.51768 0.51768 0.60830 1.00000
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