Pa2Co6Si

Alexandria ALEX

Alex-ID: agm005752264 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pa2Co6Si

Alex-ID

agm005752264

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

125.48

Å³

晶胞参数 a

5.1165

晶胞参数 b

5.0736

晶胞参数 c

5.7483

α 角

78.66

β 角

90.00

γ 角

120.28

组成

元素组成（原子分数）

组成信息

化学式

Pa2Co6Si

2.00 · 22.2%

6.00 · 66.7%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0055

eV/atom

形成能

-0.4309

eV/atom

校正后总能量

-71.0413

原始总能量

-71.0413

电子结构

间接带隙

0.0000

直接带隙

0.0161

费米能级态密度

9.5424

总磁矩

0.0006

μB

其他信息

原型 ID

AB2C6_724_spg12

分解产物

Pa3(Co3Si)2 Pa2(Co3Si)3 PaCo3

计算时间

2023-07-12 22:33:10.382467

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: agm005752264).

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 agm005752264
data_agm005752264
_cell_length_a     5.11652
_cell_length_b     5.07359
_cell_length_c     5.74830
_cell_angle_alpha  78.65776
_cell_angle_beta   90.00000
_cell_angle_gamma  120.28034
_cell_volume       125.47606
_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
  Pa1 Pa 0.63724 0.27448 0.18507 1.00000
  Pa2 Pa 0.36276 0.72552 0.81493 1.00000
  Co1 Co 0.88377 0.27738 0.68416 1.00000
  Co2 Co 0.88635 0.77270 0.67226 1.00000
  Co3 Co 0.39361 0.27738 0.68416 1.00000
  Co4 Co 0.11623 0.72262 0.31584 1.00000
  Co5 Co 0.11365 0.22730 0.32774 1.00000
  Co6 Co 0.60639 0.72262 0.31584 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000

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