导航

HEAS Data Platform · 材料科学计算数据库

CePu2NpS4

Alexandria ALEX

Alex-ID: agm004831404 · 空间群: P2/m (#10)

基础信息

化学式
CePu2NpS4
Alex-ID
agm004831404
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
175.29
ų
晶胞参数 a
3.9468
Å
晶胞参数 b
6.8769
Å
晶胞参数 c
6.8628
Å
α 角
70.23
°
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
CePu2NpS4
Ce
1.00 · 12.5%
Pu
2.00 · 25.0%
Np
1.00 · 12.5%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0239
eV/atom
形成能
-2.0489
eV/atom
校正后总能量
-80.4398
eV
原始总能量
-77.7860
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
25.3351
总磁矩
4.3546
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

CeNpS2 PuS

计算时间

2023-01-30 13:18:35.903169

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: agm004831404).

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 agm004831404
data_agm004831404
_cell_length_a     3.94684
_cell_length_b     6.87686
_cell_length_c     6.86282
_cell_angle_alpha  70.22818
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       175.28866
_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 0.50000 0.50000 1.00000 1.00000
  Pu1 Pu 0.00000 0.00000 1.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.49999 0.50000 1.00000
  S1 S 0.00000 0.75411 0.74537 1.00000
  S2 S 1.00000 0.24589 0.25463 1.00000
  S3 S 0.50000 0.74953 0.25337 1.00000
  S4 S 0.50000 0.25047 0.74663 1.00000
获取直接链接