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MnC2

Alexandria ALEX

Alex-ID: agm005478643 · 空间群: C2/m (#12)

基础信息

化学式
MnC2
Alex-ID
agm005478643
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
45.97
ų
晶胞参数 a
3.5882
Å
晶胞参数 b
3.5882
Å
晶胞参数 c
5.4920
Å
α 角
68.58
°
β 角
68.58
°
γ 角
45.05
°

组成

元素组成(原子分数)
组成信息
化学式
MnC2
Mn
2.00 · 33.3%
C
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.9162
eV/atom
形成能
0.8814
eV/atom
校正后总能量
-49.9463
eV
原始总能量
-49.9463
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1419
eV
费米能级态密度
2.0268
总磁矩
-0.0005
μB

其他信息

原型 ID

AB2_67_spg12

分解产物

Mn23C6 C

计算时间

2023-03-19 07:14:17.190655

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005478643).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005478643
data_agm005478643
_cell_length_a     3.58824
_cell_length_b     3.58824
_cell_length_c     5.49202
_cell_angle_alpha  68.58412
_cell_angle_beta   68.58412
_cell_angle_gamma  45.05104
_cell_volume       45.96974
_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 0.68844 0.68844 0.30030 1.00000
  Mn2 Mn 0.31156 0.31156 0.69970 1.00000
  C1 C 0.04766 0.04766 0.60441 1.00000
  C2 C 0.38692 0.38692 0.02337 1.00000
  C3 C 0.61308 0.61308 0.97663 1.00000
  C4 C 0.95234 0.95234 0.39559 1.00000
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