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AcCePuSi2

Alexandria ALEX

Alex-ID: agm005019935 · 空间群: I-4m2 (#119)

基础信息

化学式
AcCePuSi2
Alex-ID
agm005019935
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
128.65
ų
晶胞参数 a
4.4114
Å
晶胞参数 b
4.4114
Å
晶胞参数 c
7.3097
Å
α 角
107.56
°
β 角
107.56
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcCePuSi2
Ac
1.00 · 20.0%
Ce
1.00 · 20.0%
Pu
1.00 · 20.0%
Si
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0440
eV/atom
形成能
-0.4636
eV/atom
校正后总能量
-37.5382
eV
原始总能量
-37.5382
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.9837
总磁矩
6.6025
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Ac3Si2 Pu3Si CeSi

计算时间

2022-08-04 18:16:34.566955

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: agm005019935).

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 agm005019935
data_agm005019935
_cell_length_a     4.41141
_cell_length_b     4.41141
_cell_length_c     7.30969
_cell_angle_alpha  107.56280
_cell_angle_beta   107.56280
_cell_angle_gamma  90.00000
_cell_volume       128.64772
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.75000 0.25000 0.50000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.59253 0.59253 0.18506 1.00000
  Si2 Si 0.40747 0.40747 0.81494 1.00000
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