TmSc2(AlPd)3
Alexandria ALEXAlex-ID: agm034129174 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D3_0_spg189
ScAlPd TmAlPd
2024-10-02 15:35:14.616088
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034129174).
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 agm034129174
data_agm034129174
_cell_length_a 7.02315
_cell_length_b 7.02315
_cell_length_c 3.89327
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.17603
_cell_volume 166.01086
_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 0.58668 0.58668 0.50000 1.00000
Sc1 Sc 0.41087 0.99919 0.50000 1.00000
Sc2 Sc 0.99919 0.41087 0.50000 1.00000
Al1 Al 0.24255 0.24255 0.00000 1.00000
Al2 Al 0.75462 0.00514 0.00000 1.00000
Al3 Al 0.00514 0.75462 0.00000 1.00000
Pd1 Pd 0.32954 0.66731 0.00000 1.00000
Pd2 Pd 0.66731 0.32954 0.00000 1.00000
Pd3 Pd 0.00401 0.00401 0.50000 1.00000
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