Nd2HoZnSe5
Alexandria ALEXAlex-ID: agm005156594 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_211_spg36
Ho2Se3 Nd2Se3 Zn ZnSe
2023-01-19 22:57:58.180176
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005156594).
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 agm005156594
data_agm005156594
_cell_length_a 4.02333
_cell_length_b 9.13991
_cell_length_c 12.46742
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.71473
_cell_volume 447.22035
_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 0.86938 0.73875 0.81530 1.00000
Nd2 Nd 0.11507 0.23015 0.68310 1.00000
Nd3 Nd 0.13062 0.26125 0.31530 1.00000
Nd4 Nd 0.88493 0.76985 0.18310 1.00000
Ho1 Ho 0.80160 0.60320 0.51471 1.00000
Ho2 Ho 0.19840 0.39680 0.01471 1.00000
Zn1 Zn 0.55208 0.10416 0.94833 1.00000
Zn2 Zn 0.44792 0.89584 0.44833 1.00000
Se1 Se 0.35655 0.71310 0.00246 1.00000
Se2 Se 0.68552 0.37104 0.85277 1.00000
Se3 Se 0.49522 0.99044 0.77388 1.00000
Se4 Se 0.28883 0.57767 0.67482 1.00000
Se5 Se 0.95759 0.91518 0.55860 1.00000
Se6 Se 0.64345 0.28690 0.50246 1.00000
Se7 Se 0.31448 0.62896 0.35277 1.00000
Se8 Se 0.50478 0.00956 0.27388 1.00000
Se9 Se 0.71117 0.42233 0.17482 1.00000
Se10 Se 0.04241 0.08482 0.05860 1.00000
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