Ce6Sn2O

Alexandria ALEX

Alex-ID: agm005776582 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Ce6Sn2O

Alex-ID

agm005776582

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

444.10

Å³

晶胞参数 a

6.5933

晶胞参数 b

6.6150

晶胞参数 c

10.1824

α 角

90.00

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

Ce6Sn2O

12.00 · 66.7%

4.00 · 22.2%

2.00 · 11.1%

能量与稳定性

凸包上方能量

0.0710

eV/atom

形成能

-1.0018

eV/atom

校正后总能量

-115.1675

原始总能量

-113.7630

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

41.8532

总磁矩

7.5163

μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

Ce3SnO Ce3Sn

计算时间

2023-07-09 05:50:47.723365

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: agm005776582).

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 agm005776582
data_agm005776582
_cell_length_a     6.59333
_cell_length_b     6.61497
_cell_length_c     10.18236
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99625
_cell_angle_gamma  90.00000
_cell_volume       444.10014
_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
  Ce1 Ce 0.99994 0.99999 0.26678 1.00000
  Ce2 Ce 0.71810 0.74129 0.49992 1.00000
  Ce3 Ce 0.78194 0.75842 0.00003 1.00000
  Ce4 Ce 0.71806 0.25842 0.49997 1.00000
  Ce5 Ce 0.78190 0.24129 0.00008 1.00000
  Ce6 Ce 0.50006 0.49999 0.23322 1.00000
  Ce7 Ce 0.00006 0.00001 0.73322 1.00000
  Ce8 Ce 0.28190 0.25871 0.50008 1.00000
  Ce9 Ce 0.21806 0.24158 0.99997 1.00000
  Ce10 Ce 0.28194 0.74158 0.50003 1.00000
  Ce11 Ce 0.21810 0.75871 0.99992 1.00000
  Ce12 Ce 0.49994 0.50001 0.76678 1.00000
  Sn1 Sn 0.99992 0.50000 0.74299 1.00000
  Sn2 Sn 0.50008 0.00000 0.75701 1.00000
  Sn3 Sn 0.49992 1.00000 0.24299 1.00000
  Sn4 Sn 0.00008 0.50000 0.25701 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000

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