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Ce4NpS10

Alexandria ALEX

Alex-ID: agm005999615 · 空间群: I4/m (#87)

基础信息

化学式
Ce4NpS10
Alex-ID
agm005999615
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
348.97
ų
晶胞参数 a
6.5368
Å
晶胞参数 b
8.0042
Å
晶胞参数 c
8.0042
Å
α 角
80.40
°
β 角
65.90
°
γ 角
65.90
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4NpS10
Ce
4.00 · 26.7%
Np
1.00 · 6.7%
S
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-2.1145
eV/atom
校正后总能量
-109.6679
eV
原始总能量
-103.0333
eV

电子结构

间接带隙
0.0475
eV
直接带隙
0.0624
eV
费米能级态密度
14.2175
总磁矩
3.4574
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

NpS2 CeS2

计算时间

2023-08-08 17:24:09.326551

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: agm005999615).

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 agm005999615
data_agm005999615
_cell_length_a     6.53683
_cell_length_b     8.00424
_cell_length_c     8.00423
_cell_angle_alpha  80.40179
_cell_angle_beta   65.89969
_cell_angle_gamma  65.89969
_cell_volume       348.97011
_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 0.40012 0.80034 0.39941 1.00000
  Ce2 Ce 0.79954 0.60059 0.80034 1.00000
  Ce3 Ce 0.20046 0.39941 0.19966 1.00000
  Ce4 Ce 0.59988 0.19966 0.60059 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25000 0.50000 0.50000 1.00000
  S2 S 0.65457 0.29601 0.90225 1.00000
  S3 S 0.04942 0.09775 0.29601 1.00000
  S4 S 0.44318 0.90225 0.70399 1.00000
  S5 S 0.85284 0.70399 0.09775 1.00000
  S6 S 0.34543 0.70399 0.09775 1.00000
  S7 S 0.75000 0.50000 0.50000 1.00000
  S8 S 0.14716 0.29601 0.90225 1.00000
  S9 S 0.55682 0.09775 0.29601 1.00000
  S10 S 0.95058 0.90225 0.70399 1.00000
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