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Ce3Nd(PuAs2)4

Alexandria ALEX

Alex-ID: agm045341485 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce3Nd(PuAs2)4
Alex-ID
agm045341485
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
413.94
ų
晶胞参数 a
8.3495
Å
晶胞参数 b
8.3495
Å
晶胞参数 c
8.3495
Å
α 角
60.25
°
β 角
60.25
°
γ 角
60.25
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Nd(PuAs2)4
Ce
3.00 · 18.8%
Nd
1.00 · 6.3%
Pu
4.00 · 25.0%
As
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0205
eV/atom
形成能
-1.2220
eV/atom
校正后总能量
-136.6500
eV
原始总能量
-136.6499
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
58.4695
总磁矩
11.8460
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

CePu2As3 CeNd5As6 CePuAs2

计算时间

2025-01-17 16:57:30

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: agm045341485).

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 agm045341485
data_agm045341485
_cell_length_a     8.34945
_cell_length_b     8.34945
_cell_length_c     8.34945
_cell_angle_alpha  60.25301
_cell_angle_beta   60.25301
_cell_angle_gamma  60.25301
_cell_volume       413.94148
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  As1 As 0.74673 0.25074 0.74673 1.00000
  As2 As 0.25074 0.74673 0.74673 1.00000
  As3 As 0.75154 0.75154 0.75154 1.00000
  As4 As 0.74673 0.74673 0.25074 1.00000
  As5 As 0.25327 0.25327 0.74926 1.00000
  As6 As 0.24846 0.24846 0.24846 1.00000
  As7 As 0.74926 0.25327 0.25327 1.00000
  As8 As 0.25327 0.74926 0.25327 1.00000
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