Nb2(Co7P2)3

Alexandria ALEX

Alex-ID: agm005586355 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Nb2(Co7P2)3

Alex-ID

agm005586355

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

331.39

Å³

晶胞参数 a

7.7675

晶胞参数 b

7.7675

晶胞参数 c

7.7675

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

Nb2(Co7P2)3

2.00 · 6.9%

21.00 · 72.4%

6.00 · 20.7%

能量与稳定性

凸包上方能量

0.0572

eV/atom

形成能

-0.3593

eV/atom

校正后总能量

-212.6180

原始总能量

-212.6180

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.2748

总磁矩

16.6398

μB

其他信息

原型 ID

A2B6C21_0_spg225

分解产物

Co2P NbCoP Co

计算时间

2023-06-09 00:33:21.366725

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: agm005586355).

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 agm005586355
data_agm005586355
_cell_length_a     7.76754
_cell_length_b     7.76754
_cell_length_c     7.76754
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  59.99999
_cell_volume       331.38696
_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 0.75000 0.75000 0.75000 1.00000
  Nb2 Nb 0.25000 0.25000 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.62051 0.62051 0.13848 1.00000
  Co3 Co 0.62051 0.62051 0.62051 1.00000
  Co4 Co 0.62051 0.13848 0.62051 1.00000
  Co5 Co 0.13848 0.62051 0.62051 1.00000
  Co6 Co 0.37949 0.37949 0.86152 1.00000
  Co7 Co 0.37949 0.37949 0.37949 1.00000
  Co8 Co 0.37949 0.86152 0.37949 1.00000
  Co9 Co 0.86152 0.37949 0.37949 1.00000
  Co10 Co 0.65527 1.00000 0.34473 1.00000
  Co11 Co 0.00000 0.65527 0.34473 1.00000
  Co12 Co 1.00000 1.00000 0.34473 1.00000
  Co13 Co 0.00000 0.65527 1.00000 1.00000
  Co14 Co 0.65527 1.00000 1.00000 1.00000
  Co15 Co 0.00000 0.00000 0.65527 1.00000
  Co16 Co 1.00000 0.34473 0.00000 1.00000
  Co17 Co 1.00000 0.34473 0.65527 1.00000
  Co18 Co 0.65527 0.34473 1.00000 1.00000
  Co19 Co 0.34473 0.00000 0.65527 1.00000
  Co20 Co 0.34473 0.00000 0.00000 1.00000
  Co21 Co 0.34473 0.65527 0.00000 1.00000
  P1 P 0.27189 0.72811 0.27189 1.00000
  P2 P 0.72811 0.27189 0.27189 1.00000
  P3 P 0.72811 0.72811 0.27189 1.00000
  P4 P 0.72811 0.27189 0.72811 1.00000
  P5 P 0.27189 0.72811 0.72811 1.00000
  P6 P 0.27189 0.27189 0.72811 1.00000

获取直接链接