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Mo5C

Alexandria ALEX

Alex-ID: agm005480902 · 空间群: Cmmm (#65)

基础信息

化学式
Mo5C
Alex-ID
agm005480902
元素数
2
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
88.01
ų
晶胞参数 a
6.2169
Å
晶胞参数 b
6.2169
Å
晶胞参数 c
4.7205
Å
α 角
90.00
°
β 角
90.00
°
γ 角
151.16
°

组成

元素组成(原子分数)
组成信息
化学式
Mo5C
Mo
5.00 · 83.3%
C
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.5366
eV/atom
形成能
0.4738
eV/atom
校正后总能量
-60.5364
eV
原始总能量
-60.5364
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
4.5027
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_32_spg38

分解产物

Mo2C Mo

计算时间

2023-03-19 07:44:54.009410

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: agm005480902).

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 agm005480902
data_agm005480902
_cell_length_a     6.21686
_cell_length_b     6.21686
_cell_length_c     4.72047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.15725
_cell_volume       88.01187
_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
  Mo1 Mo 0.87211 0.12789 0.00000 1.00000
  Mo2 Mo 0.12789 0.87211 0.00000 1.00000
  Mo3 Mo 0.00000 0.00000 0.50000 1.00000
  Mo4 Mo 0.33297 0.66703 0.50000 1.00000
  Mo5 Mo 0.66703 0.33297 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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