SrLaP2(SBr)4
Alexandria ALEXAlex-ID: agm010355960 · 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
ABC2D4E4_0_spg14
P4S3 P4S7 LaPS4 LaBr3 SrBr2
2025-02-04 05:12:39.488935
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010355960).
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 agm010355960
data_agm010355960
_cell_length_a 8.89692
_cell_length_b 9.65108
_cell_length_c 18.97112
_cell_angle_alpha 90.00258
_cell_angle_beta 101.51422
_cell_angle_gamma 90.00085
_cell_volume 1596.16975
_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
Sr1 Sr 0.35217 0.64423 0.23564 1.00000
Sr2 Sr 0.14686 0.14428 0.26407 1.00000
Sr3 Sr 0.64783 0.35577 0.76436 1.00000
Sr4 Sr 0.85314 0.85572 0.73593 1.00000
La1 La 0.88538 0.64607 0.24958 1.00000
La2 La 0.61369 0.14622 0.25012 1.00000
La3 La 0.11462 0.35393 0.75042 1.00000
La4 La 0.38631 0.85378 0.74988 1.00000
P1 P 0.74167 0.49204 0.41800 1.00000
P2 P 0.75741 0.99215 0.08174 1.00000
P3 P 0.25833 0.50796 0.58200 1.00000
P4 P 0.24259 0.00785 0.91826 1.00000
P5 P 0.75878 0.29167 0.07941 1.00000
P6 P 0.74039 0.79149 0.42030 1.00000
P7 P 0.24122 0.70833 0.92059 1.00000
P8 P 0.25961 0.20851 0.57970 1.00000
S1 S 0.84746 0.31675 0.18664 1.00000
S2 S 0.65167 0.81669 0.31310 1.00000
S3 S 0.15254 0.68325 0.81336 1.00000
S4 S 0.34833 0.18331 0.68690 1.00000
S5 S 0.89630 0.13928 0.03825 1.00000
S6 S 0.60282 0.63925 0.46150 1.00000
S7 S 0.10370 0.86072 0.96175 1.00000
S8 S 0.39718 0.36075 0.53850 1.00000
S9 S 0.57348 0.14266 0.07623 1.00000
S10 S 0.92568 0.64253 0.42351 1.00000
S11 S 0.42652 0.85734 0.92377 1.00000
S12 S 0.07432 0.35747 0.57649 1.00000
S13 S 0.65266 0.47124 0.31044 1.00000
S14 S 0.84634 0.97121 0.18929 1.00000
S15 S 0.34734 0.52876 0.68956 1.00000
S16 S 0.15366 0.02879 0.81071 1.00000
Br1 Br 0.04502 0.64432 0.12889 1.00000
Br2 Br 0.45406 0.14432 0.37080 1.00000
Br3 Br 0.95498 0.35568 0.87111 1.00000
Br4 Br 0.54594 0.85568 0.62920 1.00000
Br5 Br 0.35360 0.95758 0.17912 1.00000
Br6 Br 0.14557 0.45755 0.32060 1.00000
Br7 Br 0.64640 0.04242 0.82088 1.00000
Br8 Br 0.85443 0.54245 0.67940 1.00000
Br9 Br 0.59927 0.64489 0.13910 1.00000
Br10 Br 0.89983 0.14489 0.36062 1.00000
Br11 Br 0.40073 0.35511 0.86090 1.00000
Br12 Br 0.10017 0.85511 0.63938 1.00000
Br13 Br 0.14747 0.83132 0.32144 1.00000
Br14 Br 0.35154 0.33134 0.17825 1.00000
Br15 Br 0.85253 0.16868 0.67856 1.00000
Br16 Br 0.64846 0.66866 0.82175 1.00000
