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Ce3Np(UP3)2

Alexandria ALEX

Alex-ID: agm004621282 · 空间群: C2/m (#12)

基础信息

化学式
Ce3Np(UP3)2
Alex-ID
agm004621282
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
273.23
ų
晶胞参数 a
3.9850
Å
晶胞参数 b
8.0596
Å
晶胞参数 c
8.9842
Å
α 角
103.46
°
β 角
102.81
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Np(UP3)2
Ce
3.00 · 25.0%
Np
1.00 · 8.3%
U
2.00 · 16.7%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0168
eV/atom
形成能
-1.1987
eV/atom
校正后总能量
-100.1621
eV
原始总能量
-100.1621
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
31.7379
总磁矩
0.1385
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

NpU2P3 CeP

计算时间

2022-06-28 20:20:32.430467

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: agm004621282).

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 agm004621282
data_agm004621282
_cell_length_a     3.98495
_cell_length_b     8.05963
_cell_length_c     8.98419
_cell_angle_alpha  103.45870
_cell_angle_beta   102.81336
_cell_angle_gamma  90.00000
_cell_volume       273.22936
_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 0.00000 1.00000
  Ce2 Ce 0.83408 0.16535 0.66817 1.00000
  Ce3 Ce 0.16592 0.83465 0.33183 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  U1 U 0.83252 0.66542 0.66505 1.00000
  U2 U 0.16748 0.33458 0.33495 1.00000
  P1 P 0.33478 0.90821 0.66957 1.00000
  P2 P 0.66890 0.57769 0.33780 1.00000
  P3 P 0.66522 0.09179 0.33043 1.00000
  P4 P 0.00371 0.24544 0.00742 1.00000
  P5 P 0.99629 0.75456 0.99258 1.00000
  P6 P 0.33110 0.42231 0.66220 1.00000
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