Pm3Si4Au7
Alexandria ALEXAlex-ID: agm005696499 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C7_31_spg12
PmAu3 Pm(SiAu)2
2023-06-29 17:27:40.833959
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696499).
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 agm005696499
data_agm005696499
_cell_length_a 4.36259
_cell_length_b 8.38367
_cell_length_c 8.45921
_cell_angle_alpha 69.43100
_cell_angle_beta 75.05687
_cell_angle_gamma 74.91905
_cell_volume 274.90916
_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
Pm1 Pm 0.31339 0.18609 0.18713 1.00000
Pm2 Pm 0.68661 0.81391 0.81287 1.00000
Pm3 Pm 0.00000 0.50000 0.50000 1.00000
Si1 Si 0.66422 0.45205 0.21952 1.00000
Si2 Si 0.33578 0.54795 0.78048 1.00000
Si3 Si 0.87848 0.90387 0.33918 1.00000
Si4 Si 0.12152 0.09613 0.66082 1.00000
Au1 Au 0.32016 0.82505 0.53464 1.00000
Au2 Au 0.49269 0.22742 0.78721 1.00000
Au3 Au 0.84319 0.40046 0.91316 1.00000
Au4 Au 0.67984 0.17495 0.46536 1.00000
Au5 Au 0.15681 0.59954 0.08684 1.00000
Au6 Au 0.00000 0.00000 0.00000 1.00000
Au7 Au 0.50731 0.77258 0.21279 1.00000
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