NdP2Pd3
Alexandria ALEXAlex-ID: agm005770187 · 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
AB2C3_326_spg12
P3Pd7 Nd7P12Pd17 P2Pd
2023-08-24 07:17:51.624898
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005770187).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005770187
data_agm005770187
_cell_length_a 4.01312
_cell_length_b 8.39679
_cell_length_c 9.91816
_cell_angle_alpha 107.55976
_cell_angle_beta 90.00000
_cell_angle_gamma 103.82561
_cell_volume 308.47046
_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 0.15085 0.30169 0.70005 1.00000
Nd2 Nd 0.84915 0.69831 0.29995 1.00000
Nd3 Nd 0.00000 0.00000 0.00000 1.00000
P1 P 0.20163 0.40327 0.13243 1.00000
P2 P 0.79837 0.59673 0.86757 1.00000
P3 P 0.46426 0.92853 0.21110 1.00000
P4 P 0.53574 0.07147 0.78890 1.00000
P5 P 0.36617 0.73233 0.54946 1.00000
P6 P 0.63383 0.26767 0.45054 1.00000
Pd1 Pd 0.04564 0.09128 0.33321 1.00000
Pd2 Pd 0.95436 0.90872 0.66679 1.00000
Pd3 Pd 0.22768 0.45536 0.39251 1.00000
Pd4 Pd 0.77232 0.54464 0.60749 1.00000
Pd5 Pd 0.63151 0.26303 0.20916 1.00000
Pd6 Pd 0.36849 0.73697 0.79084 1.00000
Pd7 Pd 0.50000 0.00000 0.50000 1.00000
Pd8 Pd 0.32175 0.64350 0.03474 1.00000
Pd9 Pd 0.67825 0.35650 0.96526 1.00000
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