KHf(H3Pt)2
Alexandria ALEXAlex-ID: agm007728366 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_422_spg15
K2H8Pt Hf4H15 HfPt3 H2
2024-02-08 06:15:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007728366).
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 agm007728366
data_agm007728366
_cell_length_a 6.21215
_cell_length_b 6.21215
_cell_length_c 6.63088
_cell_angle_alpha 73.65453
_cell_angle_beta 73.65453
_cell_angle_gamma 100.59919
_cell_volume 225.79755
_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
K1 K 0.15870 0.84130 0.25000 1.00000
K2 K 0.84130 0.15870 0.75000 1.00000
Hf1 Hf 0.60023 0.39977 0.25000 1.00000
Hf2 Hf 0.39977 0.60023 0.75000 1.00000
H1 H 0.56576 0.11379 0.13850 1.00000
H2 H 0.88621 0.43424 0.36150 1.00000
H3 H 0.43424 0.88621 0.86150 1.00000
H4 H 0.11379 0.56576 0.63850 1.00000
H5 H 0.81852 0.76365 0.02479 1.00000
H6 H 0.23635 0.18148 0.47521 1.00000
H7 H 0.18148 0.23635 0.97521 1.00000
H8 H 0.76365 0.81852 0.52479 1.00000
H9 H 0.48819 0.66432 0.38592 1.00000
H10 H 0.33568 0.51181 0.11408 1.00000
H11 H 0.51181 0.33568 0.61408 1.00000
H12 H 0.66432 0.48819 0.88592 1.00000
Pt1 Pt 0.94890 0.65823 0.83217 1.00000
Pt2 Pt 0.34177 0.05110 0.66783 1.00000
Pt3 Pt 0.05110 0.34177 0.16783 1.00000
Pt4 Pt 0.65823 0.94890 0.33217 1.00000
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