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Ce2DyNpP4

Alexandria ALEX

Alex-ID: agm034678023 · 空间群: Imma (#74)

基础信息

化学式
Ce2DyNpP4
Alex-ID
agm034678023
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
371.62
ų
晶胞参数 a
8.0699
Å
晶胞参数 b
8.0699
Å
晶胞参数 c
8.0699
Å
α 角
120.04
°
β 角
119.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2DyNpP4
Ce
4.00 · 25.0%
Dy
2.00 · 12.5%
Np
2.00 · 12.5%
P
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-1.3665
eV/atom
校正后总能量
-123.9668
eV
原始总能量
-123.9668
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
30.7611
总磁矩
9.9128
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

DyNp3P4 CeDy2P3 CeP

计算时间

2025-01-21 18:07:59

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: agm034678023).

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 agm034678023
data_agm034678023
_cell_length_a     8.06991
_cell_length_b     8.06991
_cell_length_c     8.06991
_cell_angle_alpha  120.03831
_cell_angle_beta   119.95758
_cell_angle_gamma  90.00358
_cell_volume       371.62431
_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 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  P1 P 0.75326 0.75567 0.50241 1.00000
  P2 P 0.75326 0.25085 0.99759 1.00000
  P3 P 0.24674 0.74915 0.00241 1.00000
  P4 P 0.24674 0.24433 0.49759 1.00000
  P5 P 0.24135 0.24828 0.99307 1.00000
  P6 P 0.75521 0.24828 0.50693 1.00000
  P7 P 0.24479 0.75172 0.49307 1.00000
  P8 P 0.75865 0.75172 0.00693 1.00000
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