Ac3CeCoSn2

Alexandria ALEX

Alex-ID: agm051020175 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Ac3CeCoSn2

Alex-ID

agm051020175

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

235.76

Å³

晶胞参数 a

4.9125

晶胞参数 b

5.2898

晶胞参数 c

9.7626

α 角

105.73

β 角

104.52

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac3CeCoSn2

3.00 · 42.9%

1.00 · 14.3%

2.00 · 28.6%

能量与稳定性

凸包上方能量

0.0550

eV/atom

形成能

-0.4862

eV/atom

校正后总能量

-36.7920

原始总能量

-36.7920

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

5.3021

总磁矩

0.2104

μB

其他信息

原型 ID

ABC2D3_148_spg71

分解产物

Ac5Sn3 Ac2Ce2CoSn2 Ce2Co3

计算时间

2025-06-11 11:47:21

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: agm051020175).

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 agm051020175
data_agm051020175
_cell_length_a     4.91246
_cell_length_b     5.28980
_cell_length_c     9.76260
_cell_angle_alpha  105.73073
_cell_angle_beta   104.52261
_cell_angle_gamma  89.99835
_cell_volume       235.75716
_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
  Ac1 Ac 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.82630 0.82575 0.65150 1.00000
  Ac3 Ac 0.17370 0.17425 0.34850 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.36410 0.36327 0.72662 1.00000
  Sn2 Sn 0.63590 0.63673 0.27338 1.00000

获取直接链接