CrS11
Alexandria ALEXAlex-ID: agm039005658 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB11_179_spg1
CrS9 CrS15
2025-02-01 19:07:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm039005658).
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 agm039005658
data_agm039005658
_cell_length_a 5.98163
_cell_length_b 5.74690
_cell_length_c 10.96427
_cell_angle_alpha 104.77518
_cell_angle_beta 102.94702
_cell_angle_gamma 102.23713
_cell_volume 340.38929
_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
Cr1 Cr 0.07216 0.92662 0.07187 1.00000
S1 S 0.15836 0.89297 0.29619 1.00000
S2 S 0.80937 0.71908 0.86441 1.00000
S3 S 0.83718 0.14898 0.73583 1.00000
S4 S 0.40658 0.14706 0.87871 1.00000
S5 S 0.23896 0.35927 0.12361 1.00000
S6 S 0.72676 0.98698 0.13327 1.00000
S7 S 0.46913 0.02147 0.70168 1.00000
S8 S 0.48053 0.89124 0.37469 1.00000
S9 S 0.41344 0.86758 0.98064 1.00000
S10 S 0.97456 0.53099 0.11923 1.00000
S11 S 0.91297 0.50777 0.71987 1.00000
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