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CeY2(NpP2)3

Alexandria ALEX

Alex-ID: agm034289093 · 空间群: C2/m (#12)

基础信息

化学式
CeY2(NpP2)3
Alex-ID
agm034289093
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
271.32
ų
晶胞参数 a
8.9437
Å
晶胞参数 b
8.9437
Å
晶胞参数 c
7.9995
Å
α 角
76.98
°
β 角
103.02
°
γ 角
154.16
°

组成

元素组成(原子分数)
组成信息
化学式
CeY2(NpP2)3
Ce
1.00 · 8.3%
Y
2.00 · 16.7%
Np
3.00 · 25.0%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-1.2219
eV/atom
校正后总能量
-104.8037
eV
原始总能量
-104.8037
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
28.3199
总磁矩
11.7885
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

YNp5P6 CeY2P3 CeP

计算时间

2025-01-03 08:46:41

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: agm034289093).

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 agm034289093
data_agm034289093
_cell_length_a     8.94367
_cell_length_b     8.94367
_cell_length_c     7.99954
_cell_angle_alpha  76.98030
_cell_angle_beta   103.01970
_cell_angle_gamma  154.16246
_cell_volume       271.31998
_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 0.50000 1.00000
  Y1 Y 0.16586 0.83414 0.33427 1.00000
  Y2 Y 0.83414 0.16586 0.66573 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.83150 0.16850 0.16491 1.00000
  Np3 Np 0.16850 0.83150 0.83509 1.00000
  P1 P 0.33200 0.66800 0.40971 1.00000
  P2 P 0.33427 0.66573 0.92115 1.00000
  P3 P 0.66800 0.33200 0.59029 1.00000
  P4 P 0.00213 0.99787 0.75864 1.00000
  P5 P 0.99787 0.00213 0.24136 1.00000
  P6 P 0.66573 0.33427 0.07885 1.00000
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