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AcPu2Se3

Alexandria ALEX

Alex-ID: agm005647534 · 空间群: Immm (#71)

基础信息

化学式
AcPu2Se3
Alex-ID
agm005647534
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
165.36
ų
晶胞参数 a
4.2660
Å
晶胞参数 b
6.0621
Å
晶胞参数 c
7.3908
Å
α 角
114.21
°
β 角
106.77
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcPu2Se3
Ac
1.00 · 16.7%
Pu
2.00 · 33.3%
Se
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-1.6114
eV/atom
校正后总能量
-52.9125
eV
原始总能量
-52.9125
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
20.1036
总磁矩
11.7058
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

Ac2PuSe3 PuSe

计算时间

2023-08-24 20:59:05.309966

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: agm005647534).

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 agm005647534
data_agm005647534
_cell_length_a     4.26604
_cell_length_b     6.06214
_cell_length_c     7.39078
_cell_angle_alpha  114.21207
_cell_angle_beta   106.77446
_cell_angle_gamma  90.00000
_cell_volume       165.36398
_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 0.50000 0.00000 1.00000
  Pu1 Pu 0.66376 0.16376 0.32752 1.00000
  Pu2 Pu 0.33624 0.83624 0.67248 1.00000
  Se1 Se 0.32121 0.32121 0.64243 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.67879 0.67879 0.35757 1.00000
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