Nb12(CoC3)5

Alexandria ALEX

Alex-ID: agm008215519 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Nb12(CoC3)5

Alex-ID

agm008215519

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

372.26

Å³

晶胞参数 a

9.8168

晶胞参数 b

9.8168

晶胞参数 c

4.4604

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Nb12(CoC3)5

12.00 · 37.5%

5.00 · 15.6%

15.00 · 46.9%

能量与稳定性

凸包上方能量

0.3081

eV/atom

形成能

-0.0821

eV/atom

校正后总能量

-297.4425

原始总能量

-297.4425

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.3410

总磁矩

0.0000

μB

其他信息

原型 ID

A5B12C15_0_spg189

分解产物

Nb6C5 C Co

计算时间

2024-06-24 11:49:12.697304

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: agm008215519).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008215519
data_agm008215519
_cell_length_a     9.81684
_cell_length_b     9.81684
_cell_length_c     4.46037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.25884
_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
  Nb1 Nb 0.19023 0.73733 0.50000 1.00000
  Nb2 Nb 0.54710 0.80977 0.50000 1.00000
  Nb3 Nb 0.26267 0.45290 0.50000 1.00000
  Nb4 Nb 0.73733 0.19023 0.50000 1.00000
  Nb5 Nb 0.80977 0.54710 0.50000 1.00000
  Nb6 Nb 0.45290 0.26267 0.50000 1.00000
  Nb7 Nb 0.52842 0.52842 0.00000 1.00000
  Nb8 Nb 0.00000 0.47158 0.00000 1.00000
  Nb9 Nb 0.47158 0.00000 0.00000 1.00000
  Nb10 Nb 0.21569 0.21569 0.00000 1.00000
  Nb11 Nb 0.00000 0.78431 0.00000 1.00000
  Nb12 Nb 0.78431 0.00000 0.00000 1.00000
  Co1 Co 0.84190 0.84190 0.50000 1.00000
  Co2 Co 0.00000 0.15810 0.50000 1.00000
  Co3 Co 0.15810 0.00000 0.50000 1.00000
  Co4 Co 0.33333 0.66667 0.00000 1.00000
  Co5 Co 0.66667 0.33333 0.00000 1.00000
  C1 C 0.17915 0.73034 0.00000 1.00000
  C2 C 0.55119 0.82085 0.00000 1.00000
  C3 C 0.26966 0.44881 0.00000 1.00000
  C4 C 0.73034 0.17915 0.00000 1.00000
  C5 C 0.82085 0.55119 0.00000 1.00000
  C6 C 0.44881 0.26966 0.00000 1.00000
  C7 C 0.66077 0.66077 0.50000 1.00000
  C8 C 0.00000 0.33923 0.50000 1.00000
  C9 C 0.33923 0.00000 0.50000 1.00000
  C10 C 0.51900 0.51900 0.50000 1.00000
  C11 C 0.00000 0.48100 0.50000 1.00000
  C12 C 0.48100 0.00000 0.50000 1.00000
  C13 C 0.21197 0.21197 0.50000 1.00000
  C14 C 0.00000 0.78803 0.50000 1.00000
  C15 C 0.78803 0.00000 0.50000 1.00000

获取直接链接