Ca9(HPt3)2
Alexandria ALEXAlex-ID: agm073034584 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B6C9_36_spg148
Ca4(H2Pt)3 Ca3Pt2 CaH2
2024-10-28 21:09:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073034584).
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 agm073034584
data_agm073034584
_cell_length_a 7.54867
_cell_length_b 7.54867
_cell_length_c 7.54867
_cell_angle_alpha 72.14756
_cell_angle_beta 72.14756
_cell_angle_gamma 72.14756
_cell_volume 378.83659
_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
Ca1 Ca 0.34419 0.61080 0.83646 1.00000
Ca2 Ca 0.65581 0.38920 0.16354 1.00000
Ca3 Ca 0.61080 0.83646 0.34419 1.00000
Ca4 Ca 0.38920 0.16354 0.65581 1.00000
Ca5 Ca 0.83646 0.34419 0.61080 1.00000
Ca6 Ca 0.16354 0.65581 0.38920 1.00000
Ca7 Ca 0.21282 0.21282 0.21282 1.00000
Ca8 Ca 0.78718 0.78718 0.78718 1.00000
Ca9 Ca 0.00000 0.00000 0.00000 1.00000
H1 H 0.35947 0.35947 0.35947 1.00000
H2 H 0.64053 0.64053 0.64053 1.00000
Pt1 Pt 0.95026 0.58754 0.15173 1.00000
Pt2 Pt 0.04974 0.41246 0.84827 1.00000
Pt3 Pt 0.58754 0.15173 0.95026 1.00000
Pt4 Pt 0.41246 0.84827 0.04974 1.00000
Pt5 Pt 0.15173 0.95026 0.58754 1.00000
Pt6 Pt 0.84827 0.04974 0.41246 1.00000
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