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CePr2NdSe4

Alexandria ALEX

Alex-ID: agm030656145 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
CePr2NdSe4
Alex-ID
agm030656145
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
431.61
ų
晶胞参数 a
8.4821
Å
晶胞参数 b
8.4821
Å
晶胞参数 c
8.4821
Å
α 角
120.04
°
β 角
119.93
°
γ 角
90.03
°

组成

元素组成（原子分数）
组成信息
化学式
CePr2NdSe4
Ce
2.00 · 12.5%
Pr
4.00 · 25.0%
Nd
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0043
eV/atom
形成能
-1.8365
eV/atom
校正后总能量
-97.8577
eV
原始总能量
-97.8577
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
17.9392
总磁矩
1.8804
μB

其他信息

原型 ID

ABC2D4_760_spg74

分解产物

Ce2Pr3Se5 PrNd4Se5 Pr4NdSe5

计算时间

2025-01-03 11:07:38

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: agm030656145).

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 agm030656145
data_agm030656145
_cell_length_a     8.48209
_cell_length_b     8.48209
_cell_length_c     8.48209
_cell_angle_alpha  120.03511
_cell_angle_beta   119.93397
_cell_angle_gamma  90.02680
_cell_volume       431.61267
_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 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75220 0.75024 0.49804 1.00000
  Se2 Se 0.75220 0.25416 0.00196 1.00000
  Se3 Se 0.24780 0.74584 0.99804 1.00000
  Se4 Se 0.24780 0.24976 0.50196 1.00000
  Se5 Se 0.75294 0.74903 0.00391 1.00000
  Se6 Se 0.24512 0.74903 0.49609 1.00000
  Se7 Se 0.75488 0.25097 0.50391 1.00000
  Se8 Se 0.24706 0.25097 0.99609 1.00000
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