La3As4Rh7
Alexandria ALEXAlex-ID: agm005703598 · 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_8_spg12
La7As12Rh17 LaRh2
2023-06-29 16:32:24.083566
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703598).
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 agm005703598
data_agm005703598
_cell_length_a 4.14634
_cell_length_b 8.16833
_cell_length_c 8.42765
_cell_angle_alpha 71.08016
_cell_angle_beta 75.75932
_cell_angle_gamma 75.29719
_cell_volume 256.95696
_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 0.33170 0.17355 0.16305 1.00000
La2 La 0.66830 0.82645 0.83695 1.00000
La3 La 0.00000 0.50000 0.50000 1.00000
As1 As 0.66543 0.44489 0.22426 1.00000
As2 As 0.33457 0.55511 0.77574 1.00000
As3 As 0.88955 0.88847 0.33243 1.00000
As4 As 0.11045 0.11153 0.66757 1.00000
Rh1 Rh 0.30157 0.85549 0.54138 1.00000
Rh2 Rh 0.49366 0.23871 0.77398 1.00000
Rh3 Rh 0.83247 0.41127 0.92378 1.00000
Rh4 Rh 0.69843 0.14451 0.45862 1.00000
Rh5 Rh 0.16752 0.58873 0.07622 1.00000
Rh6 Rh 0.00000 0.00000 0.00000 1.00000
Rh7 Rh 0.50634 0.76129 0.22602 1.00000
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