Ca2Mg(FeN2)2
Alexandria ALEXAlex-ID: agm011574437 · 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
AB2C2D4_249_spg2
Ca3Fe3N5 Mg3N2
2024-04-07 18:22:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011574437).
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 agm011574437
data_agm011574437
_cell_length_a 5.60470
_cell_length_b 5.60470
_cell_length_c 8.18083
_cell_angle_alpha 52.81648
_cell_angle_beta 52.81648
_cell_angle_gamma 33.88401
_cell_volume 111.05487
_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
Ca1 Ca 0.61341 0.61341 0.22300 1.00000
Ca2 Ca 0.38659 0.38659 0.77700 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.71721 0.71721 0.62916 1.00000
Fe2 Fe 0.28279 0.28279 0.37084 1.00000
N1 N 0.11071 0.11071 0.65567 1.00000
N2 N 0.88929 0.88929 0.34433 1.00000
N3 N 0.68481 0.68481 0.88073 1.00000
N4 N 0.31519 0.31519 0.11927 1.00000
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