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Mg3CoC4

Alexandria ALEX

Alex-ID: agm002259155 · 空间群: Immm (#71)

基础信息

化学式
Mg3CoC4
Alex-ID
agm002259155
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
85.70
ų
晶胞参数 a
3.4025
Å
晶胞参数 b
4.3461
Å
晶胞参数 c
6.4174
Å
α 角
109.79
°
β 角
105.33
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3CoC4
Mg
3.00 · 37.5%
Co
1.00 · 12.5%
C
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2670
eV/atom
形成能
0.2552
eV/atom
校正后总能量
-46.7618
eV
原始总能量
-46.7618
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.8795
总磁矩
0.0003
μB

其他信息

原型 ID

AB3C4_0_spg71

分解产物

MgCo3C Mg C

计算时间

2018-12-29 14:40:19

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: agm002259155).

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 agm002259155
data_agm002259155
_cell_length_a     3.40253
_cell_length_b     4.34610
_cell_length_c     6.41737
_cell_angle_alpha  109.79142
_cell_angle_beta   105.32507
_cell_angle_gamma  90.00767
_cell_volume       85.69677
_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
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.18392 0.18417 0.36856 1.00000
  Mg3 Mg 0.81608 0.81583 0.63144 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  C1 C 0.37607 0.21923 0.75217 1.00000
  C2 C 0.62393 0.78077 0.24783 1.00000
  C3 C 0.62387 0.46689 0.24781 1.00000
  C4 C 0.37613 0.53311 0.75219 1.00000
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