导航

HEAS Data Platform · 材料科学计算数据库

Mg4U3Co4

Alexandria ALEX

Alex-ID: agm010015580 · 空间群: C2/m (#12)

基础信息

化学式
Mg4U3Co4
Alex-ID
agm010015580
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
198.05
ų
晶胞参数 a
9.0459
Å
晶胞参数 b
9.0459
Å
晶胞参数 c
7.3788
Å
α 角
66.23
°
β 角
66.23
°
γ 角
21.08
°

组成

元素组成(原子分数)
组成信息
化学式
Mg4U3Co4
Mg
4.00 · 36.4%
U
3.00 · 27.3%
Co
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2463
eV/atom
形成能
0.0749
eV/atom
校正后总能量
-67.9146
eV
原始总能量
-67.9146
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
12.0064
总磁矩
2.8562
μB

其他信息

原型 ID

A3B4C4_205_spg2

分解产物

UCo3 UCo Mg

计算时间

2024-03-29 04:19:58

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: agm010015580).

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 agm010015580
data_agm010015580
_cell_length_a     9.04593
_cell_length_b     9.04593
_cell_length_c     7.37885
_cell_angle_alpha  66.23151
_cell_angle_beta   66.23151
_cell_angle_gamma  21.07631
_cell_volume       198.04887
_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 0.59415 0.59415 0.55165 1.00000
  Mg2 Mg 0.40585 0.40585 0.44835 1.00000
  Mg3 Mg 0.78457 0.78457 0.30958 1.00000
  Mg4 Mg 0.21543 0.21543 0.69042 1.00000
  U1 U 0.62085 0.62085 0.07847 1.00000
  U2 U 0.37915 0.37915 0.92153 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.04155 0.04155 0.33100 1.00000
  Co2 Co 0.20688 0.20688 0.14745 1.00000
  Co3 Co 0.79312 0.79312 0.85255 1.00000
  Co4 Co 0.95845 0.95845 0.66900 1.00000
获取直接链接