CrSi3Ni2

Alexandria ALEX

Alex-ID: agm006210550 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式

CrSi3Ni2

Alex-ID

agm006210550

元素数

位点数

空间群

Fd-3m (#227)

晶系

cubic

体积

323.54

Å³

晶胞参数 a

7.7057

晶胞参数 b

7.7057

晶胞参数 c

7.7057

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

CrSi3Ni2

8.00 · 33.3%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.2727

eV/atom

形成能

-0.1928

eV/atom

校正后总能量

-154.4690

原始总能量

-154.4690

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.0168

总磁矩

6.7747

μB

其他信息

原型 ID

AB2C3_620_spg227

分解产物

CrSi2 SiNi2

计算时间

2023-11-19 19:30:47.437448

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: agm006210550).

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 agm006210550
data_agm006210550
_cell_length_a     7.70572
_cell_length_b     7.70572
_cell_length_c     7.70572
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       323.53786
_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
  Ni1 Ni 0.86983 0.39051 0.86983 1.00000
  Ni2 Ni 0.39051 0.86983 0.86983 1.00000
  Ni3 Ni 0.86983 0.86983 0.86983 1.00000
  Ni4 Ni 0.86983 0.86983 0.39051 1.00000
  Ni5 Ni 0.85949 0.38017 0.38017 1.00000
  Ni6 Ni 0.38017 0.85949 0.38017 1.00000
  Ni7 Ni 0.38017 0.38017 0.38017 1.00000
  Ni8 Ni 0.38017 0.38017 0.85949 1.00000
  Si1 Si 0.23412 0.76588 0.76588 1.00000
  Si2 Si 0.76588 0.23412 0.23412 1.00000
  Si3 Si 0.23412 0.76588 0.23412 1.00000
  Si4 Si 0.76588 0.23412 0.76588 1.00000
  Si5 Si 0.76588 0.76588 0.23412 1.00000
  Si6 Si 0.23412 0.23412 0.76588 1.00000
  Si7 Si 0.48412 0.01588 0.48412 1.00000
  Si8 Si 0.01588 0.48412 0.01588 1.00000
  Si9 Si 0.48412 0.01588 0.01588 1.00000
  Si10 Si 0.01588 0.48412 0.48412 1.00000
  Si11 Si 0.48412 0.48412 0.01588 1.00000
  Si12 Si 0.01588 0.01588 0.48412 1.00000
  Cr1 Cr 0.62500 0.12500 0.62500 1.00000
  Cr2 Cr 0.12500 0.62500 0.62500 1.00000
  Cr3 Cr 0.62500 0.62500 0.62500 1.00000
  Cr4 Cr 0.62500 0.62500 0.12500 1.00000

获取直接链接