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Ce2Sm2Sb2H

Alexandria ALEX

Alex-ID: agm006451889 · 空间群: I4/mmm (#139)

基础信息

化学式
Ce2Sm2Sb2H
Alex-ID
agm006451889
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
177.07
ų
晶胞参数 a
9.2755
Å
晶胞参数 b
9.2755
Å
晶胞参数 c
9.2755
Å
α 角
151.87
°
β 角
151.87
°
γ 角
40.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Sm2Sb2H
Ce
2.00 · 28.6%
Sm
2.00 · 28.6%
Sb
2.00 · 28.6%
H
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0303
eV/atom
形成能
-0.8367
eV/atom
校正后总能量
-38.6565
eV
原始总能量
-38.6565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
9.3644
总磁矩
1.4342
μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

CeSmSb SmH2 CeSb

计算时间

2024-03-02 06:31:56.186908

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: agm006451889).

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 agm006451889
data_agm006451889
_cell_length_a     9.27555
_cell_length_b     9.27555
_cell_length_c     9.27555
_cell_angle_alpha  151.86755
_cell_angle_beta   151.86755
_cell_angle_gamma  40.20675
_cell_volume       177.07020
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.17668 0.17668 0.00000 1.00000
  Sm2 Sm 0.82332 0.82332 0.00000 1.00000
  Sb1 Sb 0.36066 0.36066 0.00000 1.00000
  Sb2 Sb 0.63934 0.63934 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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