Ac2CeSi6

Alexandria ALEX

Alex-ID: agm005598532 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Ac2CeSi6

Alex-ID

agm005598532

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

200.83

Å³

晶胞参数 a

4.4454

晶胞参数 b

7.2225

晶胞参数 c

7.2225

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac2CeSi6

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0439

eV/atom

形成能

-0.5499

eV/atom

校正后总能量

-51.6380

原始总能量

-51.6380

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

6.4121

总磁矩

0.0029

μB

其他信息

原型 ID

AB2C6_302_spg191

分解产物

AcSi2 CeSi2

计算时间

2023-07-09 13:43:52.954785

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: agm005598532).

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 agm005598532
data_agm005598532
_cell_length_a     4.44539
_cell_length_b     7.22252
_cell_length_c     7.22253
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00005
_cell_angle_gamma  89.99998
_cell_volume       200.82516
_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 0.33333 0.66667 1.00000
  Ac2 Ac 1.00000 0.66667 0.33333 1.00000
  Ce1 Ce 0.00000 0.00000 1.00000 1.00000
  Si1 Si 0.50000 0.32755 0.32755 1.00000
  Si2 Si 0.50000 0.67245 0.67245 1.00000
  Si3 Si 0.50000 0.00000 0.67245 1.00000
  Si4 Si 0.50000 0.67245 1.00000 1.00000
  Si5 Si 0.50000 0.32755 0.00000 1.00000
  Si6 Si 0.50000 1.00000 0.32755 1.00000

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