KPr2(TcN3)2
Alexandria ALEXAlex-ID: agm004576532 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_290_spg2
KN3 K3TcN3 PrTcN2 PrN
2022-06-24 07:14:33.217436
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576532).
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 agm004576532
data_agm004576532
_cell_length_a 6.79592
_cell_length_b 6.28250
_cell_length_c 6.81685
_cell_angle_alpha 114.01659
_cell_angle_beta 83.17086
_cell_angle_gamma 64.26633
_cell_volume 223.49474
_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
K1 K 0.50000 0.00000 0.50000 1.00000
Pr1 Pr 0.82775 0.36500 0.78181 1.00000
Pr2 Pr 0.17225 0.63500 0.21819 1.00000
Tc1 Tc 0.17040 0.77586 0.81834 1.00000
Tc2 Tc 0.82960 0.22414 0.18166 1.00000
N1 N 0.40436 0.71892 0.92410 1.00000
N2 N 0.91374 0.46419 0.20839 1.00000
N3 N 0.17048 0.86723 0.59319 1.00000
N4 N 0.08626 0.53581 0.79161 1.00000
N5 N 0.82952 0.13277 0.40681 1.00000
N6 N 0.59564 0.28108 0.07590 1.00000
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