K2ScP2Se7
Alexandria ALEXAlex-ID: agm005267652 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_57_spg15
K2ScP2Se7
2022-12-15 16:03:04.898897
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267652).
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 agm005267652
data_agm005267652
_cell_length_a 11.99805
_cell_length_b 11.99805
_cell_length_c 20.60022
_cell_angle_alpha 67.31991
_cell_angle_beta 67.31991
_cell_angle_gamma 33.31860
_cell_volume 1491.15657
_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
K1 K 0.57751 0.01782 0.67420 1.00000
K2 K 0.98218 0.42249 0.82580 1.00000
K3 K 0.42249 0.98218 0.32580 1.00000
K4 K 0.01782 0.57751 0.17420 1.00000
K5 K 0.97997 0.03187 0.13805 1.00000
K6 K 0.96813 0.02003 0.36195 1.00000
K7 K 0.02003 0.96813 0.86195 1.00000
K8 K 0.03187 0.97997 0.63805 1.00000
Sc1 Sc 0.16120 0.50214 0.50272 1.00000
Sc2 Sc 0.49786 0.83880 0.99728 1.00000
Sc3 Sc 0.83880 0.49786 0.49728 1.00000
Sc4 Sc 0.50214 0.16120 0.00272 1.00000
P1 P 0.43133 0.46716 0.54278 1.00000
P2 P 0.53284 0.56867 0.95722 1.00000
P3 P 0.56867 0.53284 0.45722 1.00000
P4 P 0.46716 0.43133 0.04278 1.00000
P5 P 0.06590 0.29106 0.64263 1.00000
P6 P 0.70894 0.93410 0.85737 1.00000
P7 P 0.93410 0.70894 0.35737 1.00000
P8 P 0.29106 0.06590 0.14263 1.00000
Se1 Se 0.09632 0.75620 0.53113 1.00000
Se2 Se 0.24380 0.90368 0.96887 1.00000
Se3 Se 0.90368 0.24380 0.46887 1.00000
Se4 Se 0.75620 0.09632 0.03113 1.00000
Se5 Se 0.56119 0.22065 0.50289 1.00000
Se6 Se 0.77935 0.43881 0.99711 1.00000
Se7 Se 0.43881 0.77935 0.49711 1.00000
Se8 Se 0.22065 0.56119 0.00289 1.00000
Se9 Se 0.22493 0.20653 0.52959 1.00000
Se10 Se 0.79347 0.77507 0.97041 1.00000
Se11 Se 0.77507 0.79347 0.47041 1.00000
Se12 Se 0.20653 0.22493 0.02959 1.00000
Se13 Se 0.04022 0.49838 0.64487 1.00000
Se14 Se 0.50162 0.95978 0.85513 1.00000
Se15 Se 0.95978 0.50162 0.35513 1.00000
Se16 Se 0.49838 0.04022 0.14487 1.00000
Se17 Se 0.23450 0.53915 0.35926 1.00000
Se18 Se 0.46085 0.76550 0.14074 1.00000
Se19 Se 0.76550 0.46085 0.64074 1.00000
Se20 Se 0.53915 0.23450 0.85926 1.00000
Se21 Se 0.49189 0.39427 0.64757 1.00000
Se22 Se 0.60573 0.50811 0.85243 1.00000
Se23 Se 0.50811 0.60573 0.35243 1.00000
Se24 Se 0.39427 0.49189 0.14757 1.00000
Se25 Se 0.75195 0.97431 0.27791 1.00000
Se26 Se 0.02569 0.24805 0.22209 1.00000
Se27 Se 0.24805 0.02569 0.72209 1.00000
Se28 Se 0.97431 0.75195 0.77791 1.00000
