Y3HoS6
Alexandria ALEXAlex-ID: agm049455877 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_56_spg11
Y2S3 Ho2S3
2025-03-02 04:23:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm049455877).
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 agm049455877
data_agm049455877
_cell_length_a 11.02246
_cell_length_b 3.94881
_cell_length_c 11.30274
_cell_angle_alpha 90.00000
_cell_angle_beta 108.59364
_cell_angle_gamma 90.00000
_cell_volume 466.28012
_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
Y1 Y 0.18282 0.75000 0.00381 1.00000
Y2 Y 0.81718 0.25000 0.99619 1.00000
Y3 Y 0.54396 0.75000 0.19068 1.00000
Y4 Y 0.45604 0.25000 0.80932 1.00000
Y5 Y 0.93259 0.75000 0.33176 1.00000
Y6 Y 0.06741 0.25000 0.66824 1.00000
Ho1 Ho 0.66010 0.75000 0.58363 1.00000
Ho2 Ho 0.33990 0.25000 0.41637 1.00000
S1 S 0.89740 0.75000 0.56360 1.00000
S2 S 0.10260 0.25000 0.43640 1.00000
S3 S 0.24623 0.75000 0.77681 1.00000
S4 S 0.75377 0.25000 0.22319 1.00000
S5 S 0.97746 0.75000 0.11285 1.00000
S6 S 0.02254 0.25000 0.88715 1.00000
S7 S 0.30944 0.75000 0.25192 1.00000
S8 S 0.69056 0.25000 0.74808 1.00000
S9 S 0.61065 0.75000 0.96240 1.00000
S10 S 0.38935 0.25000 0.03760 1.00000
S11 S 0.41794 0.75000 0.59730 1.00000
S12 S 0.58206 0.25000 0.40270 1.00000
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