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CeNd6Sm

Alexandria ALEX

Alex-ID: agm005779255 · 空间群: Fmmm (#69)

基础信息

化学式
CeNd6Sm
Alex-ID
agm005779255
元素数
3
位点数
8
空间群
Fmmm (#69)
晶系
orthorhombic
体积
276.98
ų
晶胞参数 a
6.3330
Å
晶胞参数 b
6.3329
Å
晶胞参数 c
8.1835
Å
α 角
105.02
°
β 角
105.02
°
γ 角
109.29
°

组成

元素组成(原子分数)
组成信息
化学式
CeNd6Sm
Ce
1.00 · 12.5%
Nd
6.00 · 75.0%
Sm
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0533
eV/atom
形成能
0.0532
eV/atom
校正后总能量
-38.8664
eV
原始总能量
-38.8663
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
16.8879
总磁矩
1.1829
μB

其他信息

原型 ID

ABC6_232_spg69

分解产物

Nd3Sm5 Ce Nd

计算时间

2023-07-24 17:24:01.787658

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: agm005779255).

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 agm005779255
data_agm005779255
_cell_length_a     6.33300
_cell_length_b     6.33293
_cell_length_c     8.18346
_cell_angle_alpha  105.01751
_cell_angle_beta   105.01735
_cell_angle_gamma  109.29239
_cell_volume       276.98237
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.62241 0.12242 0.24486 1.00000
  Nd2 Nd 0.87754 0.37760 0.75514 1.00000
  Nd3 Nd 0.24731 0.24736 0.49471 1.00000
  Nd4 Nd 0.12246 0.62240 0.24486 1.00000
  Nd5 Nd 0.37759 0.87758 0.75514 1.00000
  Nd6 Nd 0.75269 0.75264 0.50529 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
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