Nd6AsSe3S2
Alexandria ALEXAlex-ID: agm045299059 · 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_594_spg8
Nd4AsSe3 Nd5SeS4 Nd3AsSe2
2024-12-04 14:12:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045299059).
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 agm045299059
data_agm045299059
_cell_length_a 7.20912
_cell_length_b 7.20912
_cell_length_c 7.33691
_cell_angle_alpha 80.58097
_cell_angle_beta 99.41903
_cell_angle_gamma 60.00716
_cell_volume 312.06069
_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
Nd1 Nd 0.41498 0.92246 0.23178 1.00000
Nd2 Nd 0.26101 0.73899 0.76867 1.00000
Nd3 Nd 0.58502 0.07754 0.76822 1.00000
Nd4 Nd 0.07754 0.58502 0.23178 1.00000
Nd5 Nd 0.73899 0.26101 0.23133 1.00000
Nd6 Nd 0.92246 0.41498 0.76822 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.16494 0.16494 0.50000 1.00000
Se2 Se 0.83506 0.83506 0.50000 1.00000
Se3 Se 0.50000 0.50000 0.50000 1.00000
S1 S 0.33308 0.33308 0.00000 1.00000
S2 S 0.66692 0.66692 0.00000 1.00000
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