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CeNpSe2S

Alexandria ALEX

Alex-ID: agm005014715 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
CeNpSe2S
Alex-ID
agm005014715
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
258.01
ų
晶胞参数 a
4.0892
Å
晶胞参数 b
6.9149
Å
晶胞参数 c
9.5516
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.20
°

组成

元素组成（原子分数）
组成信息
化学式
CeNpSe2S
Ce
2.00 · 20.0%
Np
2.00 · 20.0%
Se
4.00 · 40.0%
S
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0419
eV/atom
形成能
-1.7021
eV/atom
校正后总能量
-76.9879
eV
原始总能量
-75.6610
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
30.1560
总磁矩
9.9770
μB

其他信息

原型 ID

ABCD2_1847_spg63

分解产物

Np2S3 Ce2Se3 Np2Se3

计算时间

2022-07-05 04:53:15.108516

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: agm005014715).

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 agm005014715
data_agm005014715
_cell_length_a     4.08920
_cell_length_b     6.91490
_cell_length_c     9.55162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.19833
_cell_volume       258.00935
_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 0.26200 0.52400 0.75000 1.00000
  Ce2 Ce 0.73800 0.47600 0.25000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.64489 0.28978 0.56662 1.00000
  Se2 Se 0.35511 0.71022 0.43338 1.00000
  Se3 Se 0.35511 0.71022 0.06662 1.00000
  Se4 Se 0.64489 0.28978 0.93338 1.00000
  S1 S 0.90764 0.81528 0.75000 1.00000
  S2 S 0.09236 0.18472 0.25000 1.00000
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