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Mo5C7

Alexandria ALEX

Alex-ID: agm005515217 · 空间群: I4mm (#107)

基础信息

化学式
Mo5C7
Alex-ID
agm005515217
元素数
2
位点数
12
空间群
I4mm (#107)
晶系
tetragonal
体积
126.31
ų
晶胞参数 a
5.5111
Å
晶胞参数 b
5.5111
Å
晶胞参数 c
5.5111
Å
α 角
105.07
°
β 角
105.07
°
γ 角
118.69
°

组成

元素组成(原子分数)
组成信息
化学式
Mo5C7
Mo
5.00 · 41.7%
C
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.6465
eV/atom
形成能
0.5681
eV/atom
校正后总能量
-111.9054
eV
原始总能量
-111.9054
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
4.8176
总磁矩
0.0000
μB

其他信息

原型 ID

A5B7_55_spg107

分解产物

Mo2C C

计算时间

2023-03-28 22:51:55

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: agm005515217).

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 agm005515217
data_agm005515217
_cell_length_a     5.51106
_cell_length_b     5.51106
_cell_length_c     5.51106
_cell_angle_alpha  105.06991
_cell_angle_beta   105.06991
_cell_angle_gamma  118.68564
_cell_volume       126.31465
_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 0.91190 0.91190 0.00000 1.00000
  Mo2 Mo 0.70738 0.70738 0.40135 1.00000
  Mo3 Mo 0.30603 0.30603 0.59865 1.00000
  Mo4 Mo 0.30603 0.70738 0.00000 1.00000
  Mo5 Mo 0.70738 0.30603 0.00000 1.00000
  C1 C 0.29331 0.29331 1.00000 1.00000
  C2 C 0.88489 0.38489 0.50000 1.00000
  C3 C 0.38489 0.88489 0.50000 1.00000
  C4 C 0.49213 0.79955 0.69259 1.00000
  C5 C 0.10696 0.79955 0.30741 1.00000
  C6 C 0.79955 0.49213 0.69259 1.00000
  C7 C 0.79955 0.10696 0.30741 1.00000
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