Na2ErBiS4
Alexandria ALEXAlex-ID: agm018895930 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_877_spg5
NaErS2 NaBiS2
2024-11-15 08:41:35.410902
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018895930).
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 agm018895930
data_agm018895930
_cell_length_a 8.09210
_cell_length_b 8.09210
_cell_length_c 8.09210
_cell_angle_alpha 120.45283
_cell_angle_beta 119.69451
_cell_angle_gamma 89.87371
_cell_volume 374.24894
_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 0.00000 0.50000 0.00000 1.00000
Na2 Na 0.00000 0.00000 0.50000 1.00000
Na3 Na 0.50000 0.00000 0.50000 1.00000
Na4 Na 0.00000 0.00000 0.00000 1.00000
Er1 Er 0.50000 0.00000 0.00000 1.00000
Er2 Er 0.50000 0.50000 0.50000 1.00000
Bi1 Bi 0.00000 0.50000 0.50000 1.00000
Bi2 Bi 0.50000 0.50000 0.00000 1.00000
S1 S 0.27241 0.25350 0.01891 1.00000
S2 S 0.73460 0.25350 0.48109 1.00000
S3 S 0.26540 0.74650 0.51891 1.00000
S4 S 0.72759 0.74650 0.98109 1.00000
S5 S 0.73986 0.24457 0.00471 1.00000
S6 S 0.73986 0.73515 0.49529 1.00000
S7 S 0.26014 0.26485 0.50471 1.00000
S8 S 0.26014 0.75543 0.99529 1.00000
获取直接链接