Pr2TcN4
Alexandria ALEXAlex-ID: agm003444573 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1153_spg11
Pr3TcN5 PrN4 PrTcN2
2022-02-18 08:35:21.758449
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003444573).
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 agm003444573
data_agm003444573
_cell_length_a 5.99864
_cell_length_b 5.83193
_cell_length_c 6.89699
_cell_angle_alpha 90.00000
_cell_angle_beta 108.25308
_cell_angle_gamma 90.00000
_cell_volume 229.14139
_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
Pr1 Pr 0.69195 0.75000 0.04196 1.00000
Pr2 Pr 0.30805 0.25000 0.95804 1.00000
Pr3 Pr 0.23907 0.25000 0.43694 1.00000
Pr4 Pr 0.76093 0.75000 0.56306 1.00000
Tc1 Tc 0.23415 0.75000 0.19186 1.00000
Tc2 Tc 0.76585 0.25000 0.80814 1.00000
N1 N 0.45727 0.51122 0.24943 1.00000
N2 N 0.06468 0.75000 0.92258 1.00000
N3 N 0.93532 0.25000 0.07742 1.00000
N4 N 0.45727 0.98878 0.24943 1.00000
N5 N 0.94911 0.25000 0.63934 1.00000
N6 N 0.54273 0.01122 0.75057 1.00000
N7 N 0.54273 0.48878 0.75057 1.00000
N8 N 0.05089 0.75000 0.36066 1.00000
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