TmZr(H3Pt)2
Alexandria ALEXAlex-ID: agm007803752 · 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_120_spg15
TmH3 Zr4H15 ZrPt3 H2
2025-05-27 05:43:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007803752).
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 agm007803752
data_agm007803752
_cell_length_a 5.95352
_cell_length_b 5.95352
_cell_length_c 5.79165
_cell_angle_alpha 79.01738
_cell_angle_beta 100.98262
_cell_angle_gamma 84.23033
_cell_volume 195.82676
_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
Tm1 Tm 0.17303 0.17303 0.25000 1.00000
Tm2 Tm 0.82697 0.82697 0.75000 1.00000
Zr1 Zr 0.58524 0.58524 0.25000 1.00000
Zr2 Zr 0.41476 0.41476 0.75000 1.00000
H1 H 0.55021 0.92590 0.37149 1.00000
H2 H 0.92590 0.55021 0.12851 1.00000
H3 H 0.44979 0.07410 0.62851 1.00000
H4 H 0.07410 0.44979 0.87149 1.00000
H5 H 0.81694 0.19496 0.42531 1.00000
H6 H 0.19496 0.81694 0.07469 1.00000
H7 H 0.18306 0.80504 0.57469 1.00000
H8 H 0.80504 0.18306 0.92531 1.00000
H9 H 0.36054 0.42705 0.07462 1.00000
H10 H 0.42705 0.36054 0.42538 1.00000
H11 H 0.63946 0.57295 0.92538 1.00000
H12 H 0.57295 0.63946 0.57462 1.00000
Pt1 Pt 0.94301 0.31121 0.66456 1.00000
Pt2 Pt 0.31121 0.94301 0.83544 1.00000
Pt3 Pt 0.05699 0.68879 0.33544 1.00000
Pt4 Pt 0.68879 0.05699 0.16456 1.00000
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