CaLa(H4Pt)2
Alexandria ALEXAlex-ID: agm007386302 · 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_38_spg12
LaH4Pt CaLa(H3Pt)2 CaH6Pt
2024-12-31 07:17:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007386302).
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 agm007386302
data_agm007386302
_cell_length_a 4.70727
_cell_length_b 4.65105
_cell_length_c 7.41249
_cell_angle_alpha 83.32768
_cell_angle_beta 108.49450
_cell_angle_gamma 120.47901
_cell_volume 132.43959
_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 0.00002 0.49998 0.50000 1.00000
La1 La 0.99997 0.00001 1.00000 1.00000
H1 H 0.58241 0.00205 0.66308 1.00000
H2 H 0.91807 0.99805 0.33722 1.00000
H3 H 0.41766 0.99808 0.33688 1.00000
H4 H 0.06902 0.49071 0.17114 1.00000
H5 H 0.93092 0.50939 0.82878 1.00000
H6 H 0.59239 0.49053 0.17113 1.00000
H7 H 0.40755 0.50934 0.82893 1.00000
H8 H 0.08199 0.00184 0.66286 1.00000
Pt1 Pt 0.49634 0.74132 0.25110 1.00000
Pt2 Pt 0.50365 0.25871 0.74888 1.00000
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