Ca3(MnN2)2
Alexandria ALEXAlex-ID: agm003221985 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_151_spg15
Mn8N Ca3MnN3 CaMnN2
2021-12-07 09:02:04.723121
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003221985).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003221985
data_agm003221985
_cell_length_a 6.74060
_cell_length_b 8.26599
_cell_length_c 5.33128
_cell_angle_alpha 90.00000
_cell_angle_beta 92.08115
_cell_angle_gamma 127.81757
_cell_volume 234.40914
_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 0.23888 0.98526 0.04189 1.00000
Ca2 Ca 0.76112 0.74638 0.45811 1.00000
Ca3 Ca 0.76112 0.01474 0.95811 1.00000
Ca4 Ca 0.23888 0.25362 0.54189 1.00000
Ca5 Ca 0.00000 0.59802 0.75000 1.00000
Ca6 Ca 0.00000 0.40198 0.25000 1.00000
Mn1 Mn 0.58812 0.16804 0.58346 1.00000
Mn2 Mn 0.41188 0.57992 0.91654 1.00000
Mn3 Mn 0.41188 0.83196 0.41654 1.00000
Mn4 Mn 0.58812 0.42008 0.08346 1.00000
N1 N 0.24225 0.94233 0.52475 1.00000
N2 N 0.75775 0.70008 0.97525 1.00000
N3 N 0.75775 0.05767 0.47525 1.00000
N4 N 0.24225 0.29992 0.02475 1.00000
N5 N 0.66387 0.26740 0.91134 1.00000
N6 N 0.33613 0.60353 0.58866 1.00000
N7 N 0.33613 0.73260 0.08866 1.00000
N8 N 0.66387 0.39647 0.41134 1.00000
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