Sc5CSe5
Alexandria ALEXAlex-ID: agm003673213 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C5_0_spg12
Sc3CSe2 Sc5Se6 C
2022-04-09 10:33:07.903267
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673213).
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 agm003673213
data_agm003673213
_cell_length_a 5.34817
_cell_length_b 6.53622
_cell_length_c 7.48104
_cell_angle_alpha 107.12288
_cell_angle_beta 90.00000
_cell_angle_gamma 114.14946
_cell_volume 225.86296
_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 0.85367 0.70733 0.14928 1.00000
Sc2 Sc 0.85501 0.71002 0.70453 1.00000
Sc3 Sc 0.50000 0.00000 0.00000 1.00000
Sc4 Sc 0.14499 0.28998 0.29547 1.00000
Sc5 Sc 0.14633 0.29267 0.85072 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.67605 0.35209 0.33210 1.00000
Se2 Se 0.66450 0.32899 0.82511 1.00000
Se3 Se 0.00000 0.00000 0.50000 1.00000
Se4 Se 0.33550 0.67101 0.17489 1.00000
Se5 Se 0.32395 0.64791 0.66790 1.00000
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