La6Ag2Rh
Alexandria ALEXAlex-ID: agm003494501 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_832_spg14
La3Ag LaAg La7Rh3
2022-03-10 16:33:01.978514
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003494501).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003494501
data_agm003494501
_cell_length_a 6.88835
_cell_length_b 7.79557
_cell_length_c 10.83247
_cell_angle_alpha 90.00000
_cell_angle_beta 93.15537
_cell_angle_gamma 90.00000
_cell_volume 580.80670
_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
La1 La 0.86500 0.96984 0.24567 1.00000
La2 La 0.83179 0.67457 0.55439 1.00000
La3 La 0.82568 0.69835 0.94304 1.00000
La4 La 0.67432 0.19835 0.55696 1.00000
La5 La 0.66821 0.17457 0.94561 1.00000
La6 La 0.63500 0.46984 0.25433 1.00000
La7 La 0.13500 0.03016 0.75433 1.00000
La8 La 0.16821 0.32543 0.44561 1.00000
La9 La 0.17432 0.30165 0.05696 1.00000
La10 La 0.32568 0.80165 0.44304 1.00000
La11 La 0.33179 0.82543 0.05439 1.00000
La12 La 0.36500 0.53016 0.74567 1.00000
Ag1 Ag 0.93238 0.39589 0.76726 1.00000
Ag2 Ag 0.56762 0.89589 0.73274 1.00000
Ag3 Ag 0.43238 0.10411 0.26726 1.00000
Ag4 Ag 0.06762 0.60411 0.23274 1.00000
Rh1 Rh 0.50000 0.50000 0.00000 1.00000
Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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