TmTi(H3Au)2
Alexandria ALEXAlex-ID: agm007724481 · 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 TmAu4 TiH2 H6Au
2025-05-27 20:38:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007724481).
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 agm007724481
data_agm007724481
_cell_length_a 5.91011
_cell_length_b 5.91011
_cell_length_c 5.75785
_cell_angle_alpha 80.78284
_cell_angle_beta 99.21716
_cell_angle_gamma 79.88681
_cell_volume 191.73259
_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 0.18777 0.18777 0.25000 1.00000
Tm2 Tm 0.81223 0.81223 0.75000 1.00000
Ti1 Ti 0.59488 0.59488 0.25000 1.00000
Ti2 Ti 0.40512 0.40512 0.75000 1.00000
H1 H 0.54592 0.87113 0.39203 1.00000
H2 H 0.87113 0.54592 0.10797 1.00000
H3 H 0.45408 0.12887 0.60797 1.00000
H4 H 0.12887 0.45408 0.89203 1.00000
H5 H 0.80322 0.25939 0.35975 1.00000
H6 H 0.25939 0.80322 0.14025 1.00000
H7 H 0.19678 0.74061 0.64025 1.00000
H8 H 0.74061 0.19678 0.85975 1.00000
H9 H 0.43785 0.37656 0.09278 1.00000
H10 H 0.37656 0.43785 0.40722 1.00000
H11 H 0.56215 0.62344 0.90722 1.00000
H12 H 0.62344 0.56215 0.59278 1.00000
Au1 Au 0.93647 0.30764 0.66180 1.00000
Au2 Au 0.30764 0.93647 0.83820 1.00000
Au3 Au 0.06353 0.69236 0.33820 1.00000
Au4 Au 0.69236 0.06353 0.16180 1.00000
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