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Sr3Ce2ThSb6

Alexandria ALEX

Alex-ID: agm004651069 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sr3Ce2ThSb6
Alex-ID
agm004651069
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
420.24
ų
晶胞参数 a
7.9965
Å
晶胞参数 b
7.9965
Å
晶胞参数 c
8.0431
Å
α 角
99.54
°
β 角
99.54
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3Ce2ThSb6
Sr
3.00 · 25.0%
Ce
2.00 · 16.7%
Th
1.00 · 8.3%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0116
eV/atom
校正后总能量
-61.2328
eV
原始总能量
-61.2328
eV

电子结构

间接带隙
0.1753
eV
直接带隙
0.1852
eV
费米能级态密度
0.7884
总磁矩
0.2440
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Sr3Ce2ThSb6

计算时间

2022-06-29 20:59:00.769188

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: agm004651069).

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 agm004651069
data_agm004651069
_cell_length_a     7.99649
_cell_length_b     7.99649
_cell_length_c     8.04315
_cell_angle_alpha  99.53919
_cell_angle_beta   99.53919
_cell_angle_gamma  119.99859
_cell_volume       420.23547
_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 0.16590 0.83410 0.50000 1.00000
  Sr2 Sr 0.83410 0.16590 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33319 0.66681 0.00000 1.00000
  Ce2 Ce 0.66681 0.33319 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.92481 0.58853 0.77461 1.00000
  Sb2 Sb 0.73868 0.73868 0.22516 1.00000
  Sb3 Sb 0.07519 0.41147 0.22539 1.00000
  Sb4 Sb 0.58853 0.92481 0.77461 1.00000
  Sb5 Sb 0.26132 0.26132 0.77484 1.00000
  Sb6 Sb 0.41147 0.07519 0.22539 1.00000
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