La2Ce(CrN2)3
Alexandria ALEXAlex-ID: agm048417673 · 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
AB2C3D6_1_spg12
Ce2CrN3 La2CrN4 Ce3Cr10N11 Cr
2024-10-15 00:23:12.290438
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048417673).
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 agm048417673
data_agm048417673
_cell_length_a 5.78795
_cell_length_b 5.78795
_cell_length_c 5.56287
_cell_angle_alpha 80.03304
_cell_angle_beta 80.03304
_cell_angle_gamma 120.08135
_cell_volume 151.26341
_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 0.66732 0.33268 0.50000 1.00000
La2 La 0.33268 0.66732 0.50000 1.00000
Ce1 Ce 0.00000 0.00000 0.50000 1.00000
Cr1 Cr 0.83762 0.16238 0.00000 1.00000
Cr2 Cr 0.16238 0.83762 0.00000 1.00000
Cr3 Cr 0.50000 0.50000 0.00000 1.00000
N1 N 0.57794 0.89935 0.80179 1.00000
N2 N 0.77753 0.77753 0.19943 1.00000
N3 N 0.42206 0.10065 0.19821 1.00000
N4 N 0.89935 0.57794 0.80179 1.00000
N5 N 0.22247 0.22247 0.80057 1.00000
N6 N 0.10065 0.42206 0.19821 1.00000
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