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CePm3(SmSb3)2

Alexandria ALEX

Alex-ID: agm040413615 · 空间群: C2/m (#12)

基础信息

化学式
CePm3(SmSb3)2
Alex-ID
agm040413615
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
383.03
ų
晶胞参数 a
10.0241
Å
晶胞参数 b
10.0241
Å
晶胞参数 c
8.9795
Å
α 角
77.06
°
β 角
77.06
°
γ 角
25.86
°

组成

元素组成(原子分数)
组成信息
化学式
CePm3(SmSb3)2
Ce
1.00 · 8.3%
Pm
3.00 · 25.0%
Sm
2.00 · 16.7%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0029
eV/atom
形成能
-1.1622
eV/atom
校正后总能量
-68.3135
eV
原始总能量
-68.3135
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
7.8034
总磁矩
0.7172
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Pm3SmSb4 CePm2Sb3 PmSm3Sb4

计算时间

2024-11-08 21:08:10.223322

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: agm040413615).

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 agm040413615
data_agm040413615
_cell_length_a     10.02412
_cell_length_b     10.02412
_cell_length_c     8.97945
_cell_angle_alpha  77.06065
_cell_angle_beta   77.06065
_cell_angle_gamma  25.86037
_cell_volume       383.02971
_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 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.16717 0.16717 0.16775 1.00000
  Pm3 Pm 0.83283 0.83283 0.83225 1.00000
  Sm1 Sm 0.16736 0.16736 0.66551 1.00000
  Sm2 Sm 0.83264 0.83264 0.33449 1.00000
  Sb1 Sb 0.66598 0.66598 0.91647 1.00000
  Sb2 Sb 0.33318 0.33318 0.58236 1.00000
  Sb3 Sb 0.33402 0.33402 0.08353 1.00000
  Sb4 Sb 0.99962 0.99962 0.24889 1.00000
  Sb5 Sb 0.00038 0.00038 0.75111 1.00000
  Sb6 Sb 0.66682 0.66682 0.41764 1.00000
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