Th2AlH2Pt9
Alexandria ALEXAlex-ID: agm006458459 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D9_2_spg1
Th(HPt)3 AlPt3 ThPt3
2024-02-26 10:37:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006458459).
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 agm006458459
data_agm006458459
_cell_length_a 5.41680
_cell_length_b 5.31824
_cell_length_c 8.97034
_cell_angle_alpha 89.99890
_cell_angle_beta 89.99985
_cell_angle_gamma 118.80999
_cell_volume 226.42978
_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
Th1 Th 0.00782 0.02611 0.99399 1.00000
Th2 Th 0.00786 0.02621 0.51942 1.00000
Al1 Al 0.50150 0.51940 0.25669 1.00000
H1 H 0.24972 0.08952 0.75672 1.00000
H2 H 0.83833 0.10389 0.25671 1.00000
Pt1 Pt 0.34801 0.68705 0.01071 1.00000
Pt2 Pt 0.34804 0.68716 0.50267 1.00000
Pt3 Pt 0.44798 0.46121 0.75669 1.00000
Pt4 Pt 0.67309 0.37338 0.01129 1.00000
Pt5 Pt 0.00653 0.47125 0.25669 1.00000
Pt6 Pt 0.57905 0.01555 0.75670 1.00000
Pt7 Pt 0.00844 0.57239 0.75669 1.00000
Pt8 Pt 0.67307 0.37344 0.50207 1.00000
Pt9 Pt 0.44014 0.01656 0.25667 1.00000
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