Er2Sc2Sn2N
Alexandria ALEXAlex-ID: agm023637372 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_1_spg139
Er4Sc2Sn5 Er3Sc2Sn3 Er5Sn3 ScN
2024-12-08 19:51:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm023637372).
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 agm023637372
data_agm023637372
_cell_length_a 8.44872
_cell_length_b 8.44872
_cell_length_c 8.44872
_cell_angle_alpha 149.51803
_cell_angle_beta 149.51803
_cell_angle_gamma 43.64934
_cell_volume 154.75557
_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 0.15889 0.15889 0.00000 1.00000
Er2 Er 0.84111 0.84111 0.00000 1.00000
Sc1 Sc 0.50000 0.00000 0.50000 1.00000
Sc2 Sc 0.00000 0.50000 0.50000 1.00000
Sn1 Sn 0.36142 0.36142 0.00000 1.00000
Sn2 Sn 0.63858 0.63858 0.00000 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
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