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CeNd5Sn3

Alexandria ALEX

Alex-ID: agm003566252 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
CeNd5Sn3
Alex-ID
agm003566252
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
542.63
ų
晶胞参数 a
6.7205
Å
晶胞参数 b
9.6558
Å
晶胞参数 c
9.6557
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CeNd5Sn3
Ce
2.00 · 11.1%
Nd
10.00 · 55.6%
Sn
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0478
eV/atom
形成能
-0.5646
eV/atom
校正后总能量
-93.7713
eV
原始总能量
-93.7713
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
24.8567
总磁矩
6.8602
μB

其他信息

原型 ID

AB3C5_128_spg193

分解产物

Nd5Sn3 Ce

计算时间

2022-03-25 07:09:23.940763

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: agm003566252).

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 agm003566252
data_agm003566252
_cell_length_a     6.72047
_cell_length_b     9.65576
_cell_length_c     9.65573
_cell_angle_alpha  120.00011
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.62681
_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
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.66667 0.33334 1.00000
  Nd2 Nd 0.50000 0.33333 0.66666 1.00000
  Nd3 Nd 0.00000 0.33333 0.66666 1.00000
  Nd4 Nd 0.50000 0.66667 0.33334 1.00000
  Nd5 Nd 0.75000 0.67112 0.67112 1.00000
  Nd6 Nd 0.75000 1.00000 0.32888 1.00000
  Nd7 Nd 0.75000 0.32888 1.00000 1.00000
  Nd8 Nd 0.25000 0.32888 0.32888 1.00000
  Nd9 Nd 0.25000 0.00000 0.67112 1.00000
  Nd10 Nd 0.25000 0.67112 0.00000 1.00000
  Sn1 Sn 0.75000 0.33603 0.33602 1.00000
  Sn2 Sn 0.75000 0.00001 0.66398 1.00000
  Sn3 Sn 0.75000 0.66395 0.00000 1.00000
  Sn4 Sn 0.25000 0.66397 0.66398 1.00000
  Sn5 Sn 0.25000 0.99999 0.33602 1.00000
  Sn6 Sn 0.25000 0.33605 1.00000 1.00000
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