TaAl3(H4Pt)2
Alexandria ALEXAlex-ID: agm006777523 · 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_349_spg1
Al3Pt2 TaH5 H2
2024-01-28 10:01:07.340006
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006777523).
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 agm006777523
data_agm006777523
_cell_length_a 4.79212
_cell_length_b 4.70728
_cell_length_c 7.42717
_cell_angle_alpha 60.49570
_cell_angle_beta 74.33524
_cell_angle_gamma 74.97332
_cell_volume 138.79469
_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
Ta1 Ta 0.19778 0.12017 0.12002 1.00000
Al1 Al 0.49993 0.70810 0.85596 1.00000
Al2 Al 0.55190 0.91039 0.40539 1.00000
Al3 Al 0.04758 0.41651 0.38461 1.00000
H1 H 0.45099 0.24002 0.53180 1.00000
H2 H 0.49845 0.30724 0.10072 1.00000
H3 H 0.87606 0.47186 0.96253 1.00000
H4 H 0.91587 0.21009 0.81376 1.00000
H5 H 0.56346 0.82746 0.16526 1.00000
H6 H 0.27516 0.34386 0.80652 1.00000
H7 H 0.19564 0.74148 0.36808 1.00000
H8 H 0.86264 0.10736 0.31706 1.00000
Pt1 Pt 0.94796 0.77845 0.99872 1.00000
Pt2 Pt 0.62392 0.32433 0.67688 1.00000
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