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Ce2NpNiSe5

Alexandria ALEX

Alex-ID: agm005156322 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ce2NpNiSe5
Alex-ID
agm005156322
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
425.61
ų
晶胞参数 a
3.9925
Å
晶胞参数 b
8.8715
Å
晶胞参数 c
12.3326
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2NpNiSe5
Ce
4.00 · 22.2%
Np
2.00 · 11.1%
Ni
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0308
eV/atom
形成能
-1.3731
eV/atom
校正后总能量
-120.8059
eV
原始总能量
-120.8059
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
44.0012
总磁矩
10.0390
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Ce2NpSe5 Ni

计算时间

2023-01-16 20:21:20.922992

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: agm005156322).

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 agm005156322
data_agm005156322
_cell_length_a     3.99251
_cell_length_b     8.87149
_cell_length_c     12.33256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.00401
_cell_volume       425.61140
_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 0.89196 0.78393 0.84923 1.00000
  Ce2 Ce 0.11974 0.23948 0.69856 1.00000
  Ce3 Ce 0.10804 0.21607 0.34923 1.00000
  Ce4 Ce 0.88026 0.76052 0.19856 1.00000
  Np1 Np 0.82212 0.64424 0.52584 1.00000
  Np2 Np 0.17788 0.35576 0.02584 1.00000
  Ni1 Ni 0.55504 0.11008 0.91792 1.00000
  Ni2 Ni 0.44496 0.88992 0.41792 1.00000
  Se1 Se 0.34446 0.68893 0.02104 1.00000
  Se2 Se 0.68669 0.37338 0.86010 1.00000
  Se3 Se 0.49732 0.99464 0.74635 1.00000
  Se4 Se 0.30611 0.61223 0.69238 1.00000
  Se5 Se 0.98297 0.96593 0.51256 1.00000
  Se6 Se 0.65554 0.31107 0.52104 1.00000
  Se7 Se 0.31331 0.62662 0.36010 1.00000
  Se8 Se 0.50268 0.00536 0.24635 1.00000
  Se9 Se 0.69389 0.38777 0.19238 1.00000
  Se10 Se 0.01703 0.03407 0.01256 1.00000
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