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Ce8Sn2Os3

Alexandria ALEX

Alex-ID: agm005640078 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ce8Sn2Os3
Alex-ID
agm005640078
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
363.22
ų
晶胞参数 a
4.6824
Å
晶胞参数 b
10.0941
Å
晶胞参数 c
9.1855
Å
α 角
123.22
°
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
Ce8Sn2Os3
Ce
8.00 · 61.5%
Sn
2.00 · 15.4%
Os
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.1635
eV/atom
形成能
-0.2099
eV/atom
校正后总能量
-91.8945
eV
原始总能量
-91.8945
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
33.8188
总磁矩
4.7634
μB

其他信息

原型 ID

A2B3C8_146_spg65

分解产物

Ce3SnOs Ce5SnOs2

计算时间

2023-06-16 11:20:09.585836

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: agm005640078).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005640078
data_agm005640078
_cell_length_a     4.68244
_cell_length_b     10.09413
_cell_length_c     9.18551
_cell_angle_alpha  123.21609
_cell_angle_beta   89.99976
_cell_angle_gamma  90.00003
_cell_volume       363.21805
_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 0.00001 0.58900 0.17800 1.00000
  Ce2 Ce 0.99999 0.41100 0.82200 1.00000
  Ce3 Ce 1.00000 0.11753 0.23492 1.00000
  Ce4 Ce 0.00000 0.88247 0.76508 1.00000
  Ce5 Ce 0.50000 0.64711 0.77698 1.00000
  Ce6 Ce 0.50000 0.12875 0.77601 1.00000
  Ce7 Ce 0.50000 0.87125 0.22399 1.00000
  Ce8 Ce 0.50000 0.35289 0.22302 1.00000
  Sn1 Sn 0.50000 0.26384 0.52721 1.00000
  Sn2 Sn 0.50001 0.73616 0.47279 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 1.00000 0.23520 0.99972 1.00000
  Os3 Os 0.00000 0.76480 0.00028 1.00000
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