Pr2CrWN5
Alexandria ALEXAlex-ID: agm005162736 · 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_211_spg36
Pr2WN4 CrN
2023-01-16 17:24:16.884877
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005162736).
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 agm005162736
data_agm005162736
_cell_length_a 3.29372
_cell_length_b 7.29651
_cell_length_c 10.12298
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.04436
_cell_volume 237.00500
_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 0.86719 0.73438 0.81230 1.00000
Pr2 Pr 0.12020 0.24040 0.68892 1.00000
Pr3 Pr 0.13281 0.26562 0.31230 1.00000
Pr4 Pr 0.87980 0.75960 0.18892 1.00000
Cr1 Cr 0.55330 0.10659 0.95023 1.00000
Cr2 Cr 0.44670 0.89341 0.45023 1.00000
W1 W 0.79481 0.58962 0.51595 1.00000
W2 W 0.20519 0.41038 0.01595 1.00000
N1 N 0.33790 0.67581 0.00259 1.00000
N2 N 0.68089 0.36178 0.87800 1.00000
N3 N 0.50210 0.00421 0.79505 1.00000
N4 N 0.29710 0.59420 0.65039 1.00000
N5 N 0.95470 0.90940 0.53056 1.00000
N6 N 0.66210 0.32419 0.50259 1.00000
N7 N 0.31911 0.63822 0.37800 1.00000
N8 N 0.49790 0.99579 0.29505 1.00000
N9 N 0.70290 0.40580 0.15039 1.00000
N10 N 0.04530 0.09060 0.03056 1.00000
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