Ce4Y2Sn5

Alexandria ALEX

Alex-ID: agm012459624 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Ce4Y2Sn5

Alex-ID

agm012459624

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

652.81

Å³

晶胞参数 a

11.9219

晶胞参数 b

11.9219

晶胞参数 c

11.9219

α 角

148.00

β 角

132.89

γ 角

58.09

组成

元素组成（原子分数）

组成信息

化学式

Ce4Y2Sn5

8.00 · 36.4%

4.00 · 18.2%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.0414

eV/atom

形成能

-0.6372

eV/atom

校正后总能量

-127.3700

原始总能量

-127.3700

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

51.6434

总磁矩

5.5662

μB

其他信息

原型 ID

A2B4C5_36_spg72

分解产物

Ce2Y3Sn4 Ce2Sn3 Ce5Sn4

计算时间

2024-11-01 20:03:55.110178

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: agm012459624).

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 agm012459624
data_agm012459624
_cell_length_a     11.92187
_cell_length_b     11.92187
_cell_length_c     11.92187
_cell_angle_alpha  147.99550
_cell_angle_beta   132.88904
_cell_angle_gamma  58.08995
_cell_volume       652.80869
_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 0.83213 0.05628 0.77585 1.00000
  Ce2 Ce 0.16787 0.94372 0.22415 1.00000
  Ce3 Ce 0.71956 0.44372 0.27585 1.00000
  Ce4 Ce 0.28044 0.55628 0.72415 1.00000
  Ce5 Ce 0.25208 0.35922 0.89286 1.00000
  Ce6 Ce 0.74792 0.64078 0.10714 1.00000
  Ce7 Ce 0.53364 0.14078 0.39286 1.00000
  Ce8 Ce 0.46636 0.85922 0.60714 1.00000
  Y1 Y 0.80072 0.05072 0.25000 1.00000
  Y2 Y 0.19928 0.44928 0.25000 1.00000
  Y3 Y 0.19928 0.94928 0.75000 1.00000
  Y4 Y 0.80072 0.55072 0.75000 1.00000
  Sn1 Sn 0.50000 0.75000 0.25000 1.00000
  Sn2 Sn 0.50000 0.25000 0.75000 1.00000
  Sn3 Sn 0.02007 0.41903 0.60103 1.00000
  Sn4 Sn 0.97993 0.58097 0.39897 1.00000
  Sn5 Sn 0.18200 0.08097 0.10103 1.00000
  Sn6 Sn 0.81800 0.91903 0.89897 1.00000
  Sn7 Sn 0.90844 0.20601 0.70243 1.00000
  Sn8 Sn 0.09156 0.79399 0.29757 1.00000
  Sn9 Sn 0.50358 0.70601 0.79757 1.00000
  Sn10 Sn 0.49642 0.29399 0.20243 1.00000

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