LaSb(SeI)2
Alexandria ALEXAlex-ID: agm010349548 · 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
ABC2D2_62_spg14
LaSeI Sb2Se3 LaI3
2025-01-08 17:53:01.626310
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010349548).
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 agm010349548
data_agm010349548
_cell_length_a 9.22090
_cell_length_b 10.12400
_cell_length_c 18.77332
_cell_angle_alpha 90.00000
_cell_angle_beta 104.02850
_cell_angle_gamma 90.00000
_cell_volume 1700.26565
_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 0.62417 0.10672 0.24132 1.00000
La2 La 0.37583 0.60672 0.25868 1.00000
La3 La 0.37583 0.89328 0.75868 1.00000
La4 La 0.62417 0.39328 0.74132 1.00000
La5 La 0.10956 0.11165 0.23575 1.00000
La6 La 0.89044 0.61165 0.26425 1.00000
La7 La 0.89044 0.88835 0.76425 1.00000
La8 La 0.10956 0.38835 0.73575 1.00000
Sb1 Sb 0.76862 0.96455 0.04618 1.00000
Sb2 Sb 0.23138 0.46455 0.45382 1.00000
Sb3 Sb 0.23138 0.03545 0.95382 1.00000
Sb4 Sb 0.76862 0.53545 0.54618 1.00000
Sb5 Sb 0.22017 0.83134 0.43400 1.00000
Sb6 Sb 0.77983 0.33134 0.06600 1.00000
Sb7 Sb 0.77983 0.16866 0.56600 1.00000
Sb8 Sb 0.22017 0.66866 0.93400 1.00000
Se1 Se 0.15407 0.81279 0.29289 1.00000
Se2 Se 0.84593 0.31279 0.20711 1.00000
Se3 Se 0.84593 0.18721 0.70711 1.00000
Se4 Se 0.15407 0.68721 0.79289 1.00000
Se5 Se 0.43039 0.64634 0.43990 1.00000
Se6 Se 0.56961 0.14634 0.06010 1.00000
Se7 Se 0.56961 0.35366 0.56010 1.00000
Se8 Se 0.43039 0.85366 0.93990 1.00000
Se9 Se 0.01657 0.64633 0.44195 1.00000
Se10 Se 0.98343 0.14633 0.05805 1.00000
Se11 Se 0.98343 0.35367 0.55805 1.00000
Se12 Se 0.01657 0.85367 0.94195 1.00000
Se13 Se 0.83583 0.91961 0.18688 1.00000
Se14 Se 0.16417 0.41961 0.31312 1.00000
Se15 Se 0.16417 0.08039 0.81312 1.00000
Se16 Se 0.83583 0.58039 0.68688 1.00000
I1 I 0.42000 0.10187 0.36828 1.00000
I2 I 0.58000 0.60187 0.13172 1.00000
I3 I 0.58000 0.89813 0.63172 1.00000
I4 I 0.42000 0.39813 0.86828 1.00000
I5 I 0.66511 0.42245 0.34615 1.00000
I6 I 0.33489 0.92245 0.15385 1.00000
I7 I 0.33489 0.57755 0.65385 1.00000
I8 I 0.66511 0.07755 0.84615 1.00000
I9 I 0.94968 0.10003 0.37529 1.00000
I10 I 0.05032 0.60003 0.12471 1.00000
I11 I 0.05032 0.89997 0.62471 1.00000
I12 I 0.94968 0.39997 0.87529 1.00000
I13 I 0.34062 0.30609 0.17002 1.00000
I14 I 0.65938 0.80609 0.32998 1.00000
I15 I 0.65938 0.69391 0.82998 1.00000
I16 I 0.34062 0.19391 0.67002 1.00000
