Sc13S24
Alexandria ALEXAlex-ID: agm007753784 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A13B24_1_spg2
ScS9 Sc2S3
2024-07-13 22:17:57.413116
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007753784).
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 agm007753784
data_agm007753784
_cell_length_a 9.41973
_cell_length_b 9.45143
_cell_length_c 11.21424
_cell_angle_alpha 112.87719
_cell_angle_beta 112.81613
_cell_angle_gamma 86.22955
_cell_volume 843.63647
_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
Sc1 Sc 0.49946 0.50283 0.33130 1.00000
Sc2 Sc 0.00180 0.00519 0.33632 1.00000
Sc3 Sc 0.78076 0.28232 0.18621 1.00000
Sc4 Sc 0.50000 0.00000 0.00000 1.00000
Sc5 Sc 0.24419 0.75104 0.16479 1.00000
Sc6 Sc 0.50000 0.50000 0.00000 1.00000
Sc7 Sc 0.00000 0.00000 0.00000 1.00000
Sc8 Sc 0.75581 0.24896 0.83521 1.00000
Sc9 Sc 0.21924 0.71768 0.81379 1.00000
Sc10 Sc 0.50054 0.49717 0.66870 1.00000
Sc11 Sc 0.99820 0.99481 0.66368 1.00000
Sc12 Sc 0.75196 0.25143 0.49847 1.00000
Sc13 Sc 0.24804 0.74857 0.50153 1.00000
S1 S 0.70088 0.55370 0.24798 1.00000
S2 S 0.20069 0.03591 0.24367 1.00000
S3 S 0.96683 0.28803 0.07557 1.00000
S4 S 0.44246 0.78654 0.06697 1.00000
S5 S 0.55553 0.21463 0.24650 1.00000
S6 S 0.04652 0.71939 0.25961 1.00000
S7 S 0.70231 0.53234 0.91103 1.00000
S8 S 0.20775 0.02076 0.90747 1.00000
S9 S 0.79225 0.97924 0.09253 1.00000
S10 S 0.29769 0.46766 0.08897 1.00000
S11 S 0.44447 0.78537 0.75350 1.00000
S12 S 0.95348 0.28061 0.74039 1.00000
S13 S 0.55754 0.21346 0.93303 1.00000
S14 S 0.03317 0.71197 0.92443 1.00000
S15 S 0.69820 0.53503 0.57550 1.00000
S16 S 0.20138 0.03295 0.57813 1.00000
S17 S 0.79931 0.96409 0.75633 1.00000
S18 S 0.29912 0.44630 0.75202 1.00000
S19 S 0.44512 0.78626 0.40930 1.00000
S20 S 0.96492 0.29243 0.42377 1.00000
S21 S 0.55488 0.21374 0.59070 1.00000
S22 S 0.03508 0.70757 0.57623 1.00000
S23 S 0.79862 0.96705 0.42187 1.00000
S24 S 0.30180 0.46497 0.42450 1.00000
