ErHf(CrS3)2
Alexandria ALEXAlex-ID: agm004960068 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
Er2S3 Cr2S3 HfS2 Er(Cr3S4)2
2022-08-02 21:50:41.165787
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960068).
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 agm004960068
data_agm004960068
_cell_length_a 6.35719
_cell_length_b 6.35724
_cell_length_c 6.86367
_cell_angle_alpha 62.39748
_cell_angle_beta 62.40123
_cell_angle_gamma 60.01342
_cell_volume 202.98071
_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
Er1 Er 0.81501 0.81492 0.55519 1.00000
Hf1 Hf 0.32110 0.32104 0.03691 1.00000
Cr1 Cr 0.50975 0.50982 0.47071 1.00000
Cr2 Cr 0.00608 0.00611 0.98155 1.00000
S1 S 0.61088 0.24410 0.24020 1.00000
S2 S 0.24421 0.90478 0.24008 1.00000
S3 S 0.90480 0.61082 0.24020 1.00000
S4 S 0.37484 0.74008 0.75008 1.00000
S5 S 0.73999 0.13501 0.75010 1.00000
S6 S 0.13493 0.37491 0.75018 1.00000
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