H13PtC3N3Cl2O
Alexandria ALEXAlex-ID: agm005287819 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D3E3F13_0_spg2
H7N2Cl H4NCl H2O C Pt
2023-06-10 06:57:50.245201
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287819).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005287819
data_agm005287819
_cell_length_a 6.39119
_cell_length_b 7.36438
_cell_length_c 11.67390
_cell_angle_alpha 104.55002
_cell_angle_beta 95.39927
_cell_angle_gamma 101.23252
_cell_volume 515.69405
_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
H1 H 0.42560 0.06243 0.29338 1.00000
H2 H 0.57440 0.93757 0.70662 1.00000
H3 H 0.59199 0.28246 0.32243 1.00000
H4 H 0.40801 0.71754 0.67757 1.00000
H5 H 0.67358 0.10648 0.36749 1.00000
H6 H 0.32642 0.89352 0.63251 1.00000
H7 H 0.84202 0.25067 0.56192 1.00000
H8 H 0.15798 0.74933 0.43808 1.00000
H9 H 0.80468 0.46503 0.62791 1.00000
H10 H 0.19532 0.53497 0.37209 1.00000
H11 H 0.72980 0.27974 0.68664 1.00000
H12 H 0.27020 0.72026 0.31336 1.00000
H13 H 0.34295 0.24921 0.93374 1.00000
H14 H 0.65705 0.75079 0.06626 1.00000
H15 H 0.33385 0.41805 0.07246 1.00000
H16 H 0.66615 0.58195 0.92754 1.00000
H17 H 0.30645 0.16986 0.06522 1.00000
H18 H 0.69355 0.83014 0.93478 1.00000
H19 H 0.73691 0.21884 0.04450 1.00000
H20 H 0.26309 0.78116 0.95550 1.00000
H21 H 0.95297 0.19658 0.14703 1.00000
H22 H 0.04703 0.80342 0.85297 1.00000
H23 H 0.93905 0.42577 0.12756 1.00000
H24 H 0.06095 0.57423 0.87244 1.00000
H25 H 0.05623 0.16409 0.80401 1.00000
H26 H 0.94377 0.83591 0.19599 1.00000
Pt1 Pt 0.43253 0.26752 0.51420 1.00000
Pt2 Pt 0.56747 0.73248 0.48580 1.00000
C1 C 0.26742 0.27036 0.01528 1.00000
C2 C 0.73258 0.72964 0.98472 1.00000
C3 C 0.90844 0.27136 0.08118 1.00000
C4 C 0.09156 0.72864 0.91882 1.00000
C5 C 0.94088 0.18449 0.86851 1.00000
C6 C 0.05912 0.81551 0.13149 1.00000
N1 N 0.54347 0.16593 0.35543 1.00000
N2 N 0.45653 0.83407 0.64457 1.00000
N3 N 0.73740 0.31963 0.60831 1.00000
N4 N 0.26260 0.68037 0.39169 1.00000
N5 N 0.03450 0.23752 0.98358 1.00000
N6 N 0.96550 0.76248 0.01642 1.00000
Cl1 Cl 0.31784 0.39263 0.69558 1.00000
Cl2 Cl 0.68216 0.60737 0.30442 1.00000
Cl3 Cl 0.09080 0.21289 0.40364 1.00000
Cl4 Cl 0.90920 0.78711 0.59636 1.00000
O1 O 0.74317 0.16144 0.83442 1.00000
O2 O 0.25683 0.83856 0.16558 1.00000
