NdPa2GeN5
Alexandria ALEXAlex-ID: agm005149685 · 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_290_spg36
Nd3Ge6N11 Pa7N12 NdN Ge
2023-01-16 18:59:40.040399
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149685).
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 agm005149685
data_agm005149685
_cell_length_a 3.30351
_cell_length_b 8.66435
_cell_length_c 9.35644
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.99002
_cell_volume 262.89543
_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 0.77660 0.55320 0.49896 1.00000
Nd2 Nd 0.22340 0.44680 0.99896 1.00000
Pa1 Pa 0.89343 0.78686 0.80474 1.00000
Pa2 Pa 0.09244 0.18489 0.67554 1.00000
Pa3 Pa 0.10657 0.21314 0.30474 1.00000
Pa4 Pa 0.90756 0.81511 0.17554 1.00000
Ge1 Ge 0.55405 0.10811 0.95668 1.00000
Ge2 Ge 0.44595 0.89189 0.45668 1.00000
N1 N 0.37032 0.74064 0.01053 1.00000
N2 N 0.64937 0.29874 0.84866 1.00000
N3 N 0.49463 0.98926 0.78469 1.00000
N4 N 0.32290 0.64579 0.69092 1.00000
N5 N 0.96436 0.92872 0.55325 1.00000
N6 N 0.62968 0.25936 0.51053 1.00000
N7 N 0.35063 0.70126 0.34866 1.00000
N8 N 0.50537 0.01074 0.28469 1.00000
N9 N 0.67710 0.35421 0.19092 1.00000
N10 N 0.03564 0.07128 0.05325 1.00000
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