NaLaCl
Alexandria ALEXAlex-ID: agm002108680 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_4321_spg166
La NaCl
2021-11-11 11:33:50.404734
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002108680).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002108680
data_agm002108680
_cell_length_a 13.94906
_cell_length_b 3.83622
_cell_length_c 6.63408
_cell_angle_alpha 90.00000
_cell_angle_beta 98.93553
_cell_angle_gamma 90.00000
_cell_volume 350.69215
_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
Na1 Na 0.26504 0.00000 0.28746 1.00000
Na2 Na 0.26504 0.50000 0.78746 1.00000
Na3 Na 0.51582 0.00000 0.03648 1.00000
Na4 Na 0.51582 0.50000 0.53648 1.00000
La1 La 0.75896 0.00000 0.78681 1.00000
La2 La 0.75896 0.50000 0.28681 1.00000
La3 La 0.97421 0.00000 0.52539 1.00000
La4 La 0.97421 0.50000 0.02539 1.00000
Cl1 Cl 0.13468 0.00000 0.91147 1.00000
Cl2 Cl 0.13468 0.50000 0.41147 1.00000
Cl3 Cl 0.38272 0.00000 0.65934 1.00000
Cl4 Cl 0.38272 0.50000 0.15934 1.00000
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