Cs3Y(ErSe3)2
Alexandria ALEXAlex-ID: agm034289649 · 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
AB2C3D6_28_spg12
CsErSe2 CsYSe2
2024-11-29 02:38:39.502671
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034289649).
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}
}
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# CIF generated by HEAS from Alexandria entry agm034289649
data_agm034289649
_cell_length_a 10.58703
_cell_length_b 10.58703
_cell_length_c 9.69926
_cell_angle_alpha 67.12231
_cell_angle_beta 112.87769
_cell_angle_gamma 156.86161
_cell_volume 392.12128
_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
Cs1 Cs 0.50000 0.50000 0.50000 1.00000
Cs2 Cs 0.16641 0.83359 0.83273 1.00000
Cs3 Cs 0.83359 0.16641 0.16727 1.00000
Y1 Y 0.50000 0.50000 0.00000 1.00000
Er1 Er 0.16708 0.83292 0.33378 1.00000
Er2 Er 0.83292 0.16708 0.66622 1.00000
Se1 Se 0.65305 0.34695 0.12112 1.00000
Se2 Se 0.31868 0.68132 0.45371 1.00000
Se3 Se 0.34695 0.65305 0.87888 1.00000
Se4 Se 0.98470 0.01530 0.78408 1.00000
Se5 Se 0.01530 0.98470 0.21592 1.00000
Se6 Se 0.68132 0.31868 0.54629 1.00000
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