LaCe2(PN3)2
Alexandria ALEXAlex-ID: agm032178712 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_0_spg12
La(PN2)2 LaCePN4 Ce2PN4 LaP
2024-12-22 14:23:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032178712).
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 agm032178712
data_agm032178712
_cell_length_a 5.48963
_cell_length_b 6.21022
_cell_length_c 6.50523
_cell_angle_alpha 60.95416
_cell_angle_beta 65.18168
_cell_angle_gamma 65.14618
_cell_volume 169.29856
_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
La1 La 0.87038 0.48658 0.62525 1.00000
Ce1 Ce 0.59331 0.19102 0.31964 1.00000
Ce2 Ce 0.07534 0.73487 0.93232 1.00000
P1 P 0.26480 0.17807 0.96090 1.00000
P2 P 0.29923 0.82625 0.30211 1.00000
N1 N 0.29659 0.09531 0.74311 1.00000
N2 N 0.60563 0.79044 0.31766 1.00000
N3 N 0.47901 0.32109 0.92464 1.00000
N4 N 0.94656 0.37556 0.01983 1.00000
N5 N 0.27661 0.60022 0.25057 1.00000
N6 N 0.02198 0.88398 0.52598 1.00000
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