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Ac3PuGe4

Alexandria ALEX

Alex-ID: agm003550003 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Ac3PuGe4
Alex-ID
agm003550003
元素数
3
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
506.31
ų
晶胞参数 a
6.1821
Å
晶胞参数 b
6.3563
Å
晶胞参数 c
12.8850
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3PuGe4
Ac
6.00 · 37.5%
Pu
2.00 · 12.5%
Ge
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2192
eV/atom
形成能
-0.4288
eV/atom
校正后总能量
-97.1142
eV
原始总能量
-97.1142
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
29.4217
总磁矩
10.1421
μB

其他信息

原型 ID

AB3C4_376_spg31

分解产物

Ac3Ge5 Ac2Pu3Ge4 AcGe

计算时间

2022-03-22 15:23:47.757287

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: agm003550003).

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 agm003550003
data_agm003550003
_cell_length_a     6.18208
_cell_length_b     6.35625
_cell_length_c     12.88495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.31237
_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 0.56456 0.68507 0.00000 1.00000
  Ac2 Ac 0.06442 0.78110 0.24896 1.00000
  Ac3 Ac 0.56442 0.21890 0.25104 1.00000
  Ac4 Ac 0.06456 0.31493 0.50000 1.00000
  Ac5 Ac 0.56442 0.21890 0.74896 1.00000
  Ac6 Ac 0.06442 0.78110 0.75104 1.00000
  Pu1 Pu 0.06446 0.24587 0.00000 1.00000
  Pu2 Pu 0.56446 0.75413 0.50000 1.00000
  Ge1 Ge 0.06451 0.77075 0.00000 1.00000
  Ge2 Ge 0.56428 0.18147 0.00000 1.00000
  Ge3 Ge 0.06431 0.29232 0.22100 1.00000
  Ge4 Ge 0.56431 0.70768 0.27900 1.00000
  Ge5 Ge 0.06428 0.81853 0.50000 1.00000
  Ge6 Ge 0.56451 0.22925 0.50000 1.00000
  Ge7 Ge 0.56431 0.70768 0.72100 1.00000
  Ge8 Ge 0.06431 0.29232 0.77900 1.00000
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