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Sr3(CeSm)2

Alexandria ALEX

Alex-ID: agm009802252 · 空间群: C2/m (#12)

基础信息

化学式
Sr3(CeSm)2
Alex-ID
agm009802252
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
278.17
ų
晶胞参数 a
8.7195
Å
晶胞参数 b
8.7195
Å
晶胞参数 c
9.5340
Å
α 角
66.66
°
β 角
66.66
°
γ 角
24.83
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3(CeSm)2
Sr
3.00 · 42.9%
Ce
2.00 · 28.6%
Sm
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2474
eV/atom
形成能
0.2474
eV/atom
校正后总能量
-24.6516
eV
原始总能量
-24.6516
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
18.7407
总磁矩
2.3314
μB

其他信息

原型 ID

A2B2C3_252_spg12

分解产物

Sr Ce Sm

计算时间

2024-07-13 18:57:13.885175

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: agm009802252).

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 agm009802252
data_agm009802252
_cell_length_a     8.71945
_cell_length_b     8.71945
_cell_length_c     9.53397
_cell_angle_alpha  66.65722
_cell_angle_beta   66.65722
_cell_angle_gamma  24.82590
_cell_volume       278.16661
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.13771 0.13771 0.57244 1.00000
  Sr3 Sr 0.86229 0.86229 0.42756 1.00000
  Ce1 Ce 0.27713 0.27713 0.12468 1.00000
  Ce2 Ce 0.72287 0.72287 0.87532 1.00000
  Sm1 Sm 0.41443 0.41443 0.72661 1.00000
  Sm2 Sm 0.58557 0.58557 0.27339 1.00000
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