TmH8Pt3Au2
Alexandria ALEXAlex-ID: agm006802003 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D8_623_spg1
TmAu4 Tm2Pt5Au Tm(H3Pt)4 Au
2024-03-06 01:00:27.858335
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006802003).
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 agm006802003
data_agm006802003
_cell_length_a 5.51567
_cell_length_b 5.67303
_cell_length_c 6.28455
_cell_angle_alpha 117.53759
_cell_angle_beta 94.15658
_cell_angle_gamma 99.09215
_cell_volume 169.78223
_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 0.97954 0.00878 0.97236 1.00000
H1 H 0.78158 0.54156 0.73552 1.00000
H2 H 0.08855 0.75796 0.50980 1.00000
H3 H 0.19957 0.15118 0.40529 1.00000
H4 H 0.84864 0.17673 0.73713 1.00000
H5 H 0.28956 0.73897 0.87178 1.00000
H6 H 0.83904 0.38937 0.15082 1.00000
H7 H 0.99056 0.72868 0.14662 1.00000
H8 H 0.69420 0.73851 0.46730 1.00000
Pt1 Pt 0.95055 0.96766 0.43214 1.00000
Pt2 Pt 0.82835 0.45749 0.43213 1.00000
Pt3 Pt 0.06045 0.47927 0.85625 1.00000
Au1 Au 0.50004 0.95043 0.16402 1.00000
Au2 Au 0.42740 0.40608 0.10419 1.00000
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