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Ce(ReSb)2

Alexandria ALEX

Alex-ID: agm044691435 · 空间群: Cmcm (#63)

基础信息

化学式
Ce(ReSb)2
Alex-ID
agm044691435
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
219.43
ų
晶胞参数 a
12.1279
Å
晶胞参数 b
12.1279
Å
晶胞参数 c
4.3117
Å
α 角
90.00
°
β 角
90.00
°
γ 角
159.76
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(ReSb)2
Ce
2.00 · 20.0%
Re
4.00 · 40.0%
Sb
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0591
eV/atom
形成能
-0.4128
eV/atom
校正后总能量
-82.2776
eV
原始总能量
-82.2776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
9.0277
总磁矩
0.7099
μB

其他信息

原型 ID

AB2C2_199_spg5

分解产物

CeSb2 Re

计算时间

2024-11-13 14:26:35.425722

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: agm044691435).

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 agm044691435
data_agm044691435
_cell_length_a     12.12793
_cell_length_b     12.12793
_cell_length_c     4.31175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.75760
_cell_volume       219.42869
_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 0.14393 0.85607 0.75000 1.00000
  Ce2 Ce 0.85607 0.14393 0.25000 1.00000
  Re1 Re 0.46667 0.53333 0.25000 1.00000
  Re2 Re 0.03057 0.96943 0.25000 1.00000
  Re3 Re 0.53333 0.46667 0.75000 1.00000
  Re4 Re 0.96943 0.03057 0.75000 1.00000
  Sb1 Sb 0.75014 0.24986 0.75000 1.00000
  Sb2 Sb 0.24986 0.75014 0.25000 1.00000
  Sb3 Sb 0.60797 0.39203 0.25000 1.00000
  Sb4 Sb 0.39203 0.60797 0.75000 1.00000
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