Nd4Ge2Sb
Alexandria ALEXAlex-ID: agm005926348 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_39_spg122
Nd5(GeSb)2 Nd5Sb3 Nd4Ge3
2023-09-25 12:51:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005926348).
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 agm005926348
data_agm005926348
_cell_length_a 8.05229
_cell_length_b 8.05232
_cell_length_c 8.05238
_cell_angle_alpha 109.08532
_cell_angle_beta 109.08505
_cell_angle_gamma 110.24634
_cell_volume 401.86634
_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
Sb1 Sb 0.25001 0.75000 0.50000 1.00000
Sb2 Sb 0.00000 0.00001 0.00001 1.00000
Ge1 Ge 0.62499 0.50445 0.37948 1.00000
Ge2 Ge 0.12498 0.24552 0.62051 1.00000
Ge3 Ge 0.75448 0.37501 0.87947 1.00000
Ge4 Ge 0.49555 0.87501 0.12053 1.00000
Nd1 Nd 0.74161 0.99637 0.60920 1.00000
Nd2 Nd 0.50840 0.61756 0.75476 1.00000
Nd3 Nd 0.38718 0.13240 0.39080 1.00000
Nd4 Nd 0.86758 0.25840 0.25476 1.00000
Nd5 Nd 0.00364 0.61282 0.74524 1.00000
Nd6 Nd 0.86280 0.75363 0.24524 1.00000
Nd7 Nd 0.24638 0.49161 0.10919 1.00000
Nd8 Nd 0.38242 0.13720 0.89081 1.00000
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