Sc2C2Cl
Alexandria ALEXAlex-ID: agm002201839 · 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
AB2C2_127_spg15
Sc3C4 Sc2CCl2 C
2018-07-09 14:20:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201839).
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
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# CIF generated by HEAS from Alexandria entry agm002201839
data_agm002201839
_cell_length_a 3.98551
_cell_length_b 6.25246
_cell_length_c 6.95371
_cell_angle_alpha 105.19566
_cell_angle_beta 106.65049
_cell_angle_gamma 90.00126
_cell_volume 159.68130
_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 0.51031 0.86738 0.67383 1.00000
Sc2 Sc 0.16347 0.36736 0.67382 1.00000
Sc3 Sc 0.48969 0.13261 0.32617 1.00000
Sc4 Sc 0.83653 0.63264 0.32618 1.00000
C1 C 0.33809 0.52076 0.44256 1.00000
C2 C 0.89551 0.97925 0.55746 1.00000
C3 C 0.66191 0.47924 0.55744 1.00000
C4 C 0.10449 0.02075 0.44254 1.00000
Cl1 Cl 0.63715 0.25001 1.00000 1.00000
Cl2 Cl 0.36285 0.74999 0.00000 1.00000
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