CeNdAs2(SeI)4
Alexandria ALEXAlex-ID: agm010347508 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E4_22_spg14
Ce2Se5 AsSeI As2Se3 NdI3 As
2025-03-01 12:02:12.348835
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010347508).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm010347508
data_agm010347508
_cell_length_a 8.65819
_cell_length_b 10.94150
_cell_length_c 19.47797
_cell_angle_alpha 90.00000
_cell_angle_beta 102.19101
_cell_angle_gamma 90.00000
_cell_volume 1803.60584
_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
Ce1 Ce 0.10414 0.01950 0.22338 1.00000
Ce2 Ce 0.89586 0.51950 0.27662 1.00000
Ce3 Ce 0.89586 0.98050 0.77662 1.00000
Ce4 Ce 0.10414 0.48050 0.72338 1.00000
Nd1 Nd 0.61952 0.02450 0.22870 1.00000
Nd2 Nd 0.38048 0.52450 0.27130 1.00000
Nd3 Nd 0.38048 0.97550 0.77130 1.00000
Nd4 Nd 0.61952 0.47550 0.72870 1.00000
As1 As 0.76949 0.97420 0.04573 1.00000
As2 As 0.23051 0.47420 0.45427 1.00000
As3 As 0.23051 0.02580 0.95427 1.00000
As4 As 0.76949 0.52580 0.54573 1.00000
As5 As 0.20065 0.77577 0.40155 1.00000
As6 As 0.79935 0.27577 0.09845 1.00000
As7 As 0.79935 0.22423 0.59845 1.00000
As8 As 0.20065 0.72423 0.90155 1.00000
Se1 Se 0.13768 0.73030 0.27735 1.00000
Se2 Se 0.86232 0.23030 0.22265 1.00000
Se3 Se 0.86232 0.26970 0.72265 1.00000
Se4 Se 0.13768 0.76970 0.77735 1.00000
Se5 Se 0.42344 0.62531 0.42790 1.00000
Se6 Se 0.57656 0.12531 0.07210 1.00000
Se7 Se 0.57656 0.37469 0.57210 1.00000
Se8 Se 0.42344 0.87469 0.92790 1.00000
Se9 Se 0.00897 0.62195 0.43243 1.00000
Se10 Se 0.99103 0.12195 0.06757 1.00000
Se11 Se 0.99103 0.37805 0.56757 1.00000
Se12 Se 0.00897 0.87805 0.93243 1.00000
Se13 Se 0.82233 0.86869 0.15724 1.00000
Se14 Se 0.17767 0.36869 0.34276 1.00000
Se15 Se 0.17767 0.13131 0.84276 1.00000
Se16 Se 0.82233 0.63131 0.65724 1.00000
I1 I 0.41319 0.00978 0.35199 1.00000
I2 I 0.58681 0.50978 0.14801 1.00000
I3 I 0.58681 0.99022 0.64801 1.00000
I4 I 0.41319 0.49022 0.85199 1.00000
I5 I 0.67305 0.38038 0.36557 1.00000
I6 I 0.32695 0.88038 0.13443 1.00000
I7 I 0.32695 0.61962 0.63443 1.00000
I8 I 0.67305 0.11962 0.86557 1.00000
I9 I 0.93156 0.01401 0.35665 1.00000
I10 I 0.06844 0.51401 0.14335 1.00000
I11 I 0.06844 0.98599 0.64335 1.00000
I12 I 0.93156 0.48599 0.85665 1.00000
I13 I 0.34791 0.23585 0.19605 1.00000
I14 I 0.65209 0.73585 0.30395 1.00000
I15 I 0.65209 0.76415 0.80395 1.00000
I16 I 0.34791 0.26415 0.69605 1.00000
