Ce5YSn5

Alexandria ALEX

Alex-ID: agm003672841 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ce5YSn5

Alex-ID

agm003672841

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

373.73

Å³

晶胞参数 a

6.3118

晶胞参数 b

7.7813

晶胞参数 c

8.7493

α 角

106.33

β 角

90.00

γ 角

113.93

组成

元素组成（原子分数）

组成信息

化学式

Ce5YSn5

5.00 · 45.5%

1.00 · 9.1%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.3009

eV/atom

形成能

-0.3441

eV/atom

校正后总能量

-59.9314

原始总能量

-59.9314

电子结构

间接带隙

0.0000

直接带隙

0.0018

费米能级态密度

28.0837

总磁矩

3.5260

μB

其他信息

原型 ID

AB5C5_41_spg12

分解产物

Ce2Y3Sn4 Ce2Sn3 Ce5Sn4

计算时间

2022-04-09 21:22:09.310686

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: agm003672841).

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 agm003672841
data_agm003672841
_cell_length_a     6.31178
_cell_length_b     7.78131
_cell_length_c     8.74926
_cell_angle_alpha  106.33240
_cell_angle_beta   90.00000
_cell_angle_gamma  113.92706
_cell_volume       373.73254
_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 0.66511 0.33021 0.33437 1.00000
  Ce2 Ce 0.66518 0.33035 0.83133 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.33482 0.66965 0.16867 1.00000
  Ce5 Ce 0.33489 0.66979 0.66563 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.83253 0.66506 0.16841 1.00000
  Sn2 Sn 0.83418 0.66837 0.66547 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.16582 0.33163 0.33453 1.00000
  Sn5 Sn 0.16747 0.33494 0.83159 1.00000

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