Nb8Zn4C3

Alexandria ALEX

Alex-ID: agm005249142 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式

Nb8Zn4C3

Alex-ID

agm005249142

元素数

位点数

空间群

Fd-3m (#227)

晶系

cubic

体积

434.03

Å³

晶胞参数 a

8.4986

晶胞参数 b

8.4986

晶胞参数 c

8.4986

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Nb8Zn4C3

16.00 · 53.3%

8.00 · 26.7%

6.00 · 20.0%

能量与稳定性

凸包上方能量

0.2255

eV/atom

形成能

-0.1431

eV/atom

校正后总能量

-230.9789

原始总能量

-230.9789

电子结构

间接带隙

0.0000

直接带隙

0.0460

费米能级态密度

22.3080

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8_47_spg227

分解产物

Nb3Zn3C Nb Nb2C

计算时间

2023-05-14 00:35:27.910212

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: agm005249142).

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 agm005249142
data_agm005249142
_cell_length_a     8.49855
_cell_length_b     8.49855
_cell_length_c     8.49855
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       434.03022
_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 0.56034 0.93966 0.93966 1.00000
  Nb2 Nb 0.56034 0.93966 0.56034 1.00000
  Nb3 Nb 0.93966 0.56034 0.56034 1.00000
  Nb4 Nb 0.31034 0.68966 0.68966 1.00000
  Nb5 Nb 0.56034 0.56034 0.93966 1.00000
  Nb6 Nb 0.68966 0.31034 0.68966 1.00000
  Nb7 Nb 0.12500 0.12500 0.12500 1.00000
  Nb8 Nb 0.68966 0.68966 0.31034 1.00000
  Nb9 Nb 0.12500 0.62500 0.12500 1.00000
  Nb10 Nb 0.31034 0.31034 0.68966 1.00000
  Nb11 Nb 0.93966 0.93966 0.56034 1.00000
  Nb12 Nb 0.93966 0.56034 0.93966 1.00000
  Nb13 Nb 0.31034 0.68966 0.31034 1.00000
  Nb14 Nb 0.12500 0.12500 0.62500 1.00000
  Nb15 Nb 0.62500 0.12500 0.12500 1.00000
  Nb16 Nb 0.68966 0.31034 0.31034 1.00000
  Zn1 Zn 0.98628 0.33791 0.33791 1.00000
  Zn2 Zn 0.91209 0.26372 0.91209 1.00000
  Zn3 Zn 0.33791 0.33791 0.98628 1.00000
  Zn4 Zn 0.91209 0.91209 0.91209 1.00000
  Zn5 Zn 0.33791 0.33791 0.33791 1.00000
  Zn6 Zn 0.91209 0.91209 0.26372 1.00000
  Zn7 Zn 0.33791 0.98628 0.33791 1.00000
  Zn8 Zn 0.26372 0.91209 0.91209 1.00000
  C1 C 0.62500 0.62500 0.12500 1.00000
  C2 C 0.75000 0.75000 0.75000 1.00000
  C3 C 0.50000 0.50000 0.50000 1.00000
  C4 C 0.62500 0.62500 0.62500 1.00000
  C5 C 0.62500 0.12500 0.62500 1.00000
  C6 C 0.12500 0.62500 0.62500 1.00000

获取直接链接