Mn2C
Alexandria ALEXAlex-ID: agm005504117 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_3077_spg166
Mn23C6 C
2023-03-19 13:21:05.645179
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005504117).
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 agm005504117
data_agm005504117
_cell_length_a 2.63501
_cell_length_b 2.63501
_cell_length_c 13.53114
_cell_angle_alpha 84.55664
_cell_angle_beta 84.55664
_cell_angle_gamma 60.19898
_cell_volume 81.03465
_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
Mn1 Mn 0.85873 0.85873 0.92586 1.00000
Mn2 Mn 0.14127 0.14127 0.07414 1.00000
Mn3 Mn 0.91980 0.91980 0.73664 1.00000
Mn4 Mn 0.08020 0.08020 0.26336 1.00000
Mn5 Mn 0.63455 0.63455 0.58945 1.00000
Mn6 Mn 0.36545 0.36545 0.41055 1.00000
C1 C 0.00000 0.00000 0.50000 1.00000
C2 C 0.55550 0.55550 0.82920 1.00000
C3 C 0.44450 0.44450 0.17080 1.00000
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