Ca2H6Pt
Alexandria ALEXAlex-ID: agm005771305 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2510_spg14
CaH4Pt CaH2
2023-07-07 08:37:46.798729
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005771305).
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 agm005771305
data_agm005771305
_cell_length_a 4.69413
_cell_length_b 6.60270
_cell_length_c 7.77615
_cell_angle_alpha 114.61266
_cell_angle_beta 90.00001
_cell_angle_gamma 89.99998
_cell_volume 219.11575
_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 0.55102 0.99848 0.22774 1.00000
Ca2 Ca 0.05102 0.50152 0.27226 1.00000
Ca3 Ca 0.94898 0.49848 0.72774 1.00000
Ca4 Ca 0.44898 0.00152 0.77226 1.00000
H1 H 0.96099 0.11369 0.73217 1.00000
H2 H 0.28519 0.15637 0.52320 1.00000
H3 H 0.26183 0.15318 0.08376 1.00000
H4 H 0.76183 0.34682 0.41624 1.00000
H5 H 0.78519 0.34363 0.97680 1.00000
H6 H 0.46099 0.38631 0.76783 1.00000
H7 H 0.03901 0.88631 0.26783 1.00000
H8 H 0.71481 0.84363 0.47680 1.00000
H9 H 0.73817 0.84682 0.91624 1.00000
H10 H 0.23817 0.65318 0.58376 1.00000
H11 H 0.21481 0.65637 0.02320 1.00000
H12 H 0.53901 0.61369 0.23217 1.00000
Pt1 Pt 0.50000 0.50000 0.00000 1.00000
Pt2 Pt 0.00000 0.00000 0.50000 1.00000
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