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Pu3Co2Ge7

Alexandria ALEX

Alex-ID: agm024696028 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Pu3Co2Ge7
Alex-ID
agm024696028
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
221.33
ų
晶胞参数 a
4.2051
Å
晶胞参数 b
4.1873
Å
晶胞参数 c
12.7435
Å
α 角
80.53
°
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
Pu3Co2Ge7
Pu
3.00 · 25.0%
Co
2.00 · 16.7%
Ge
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4406
eV/atom
校正后总能量
-94.8515
eV
原始总能量
-94.8515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
31.4977
总磁矩
-6.0820
μB

其他信息

原型 ID

A2B3C7_13_spg10

分解产物

Pu3Co2Ge7

计算时间

2024-10-04 07:34:57.433641

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: agm024696028).

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 agm024696028
data_agm024696028
_cell_length_a     4.20514
_cell_length_b     4.18727
_cell_length_c     12.74347
_cell_angle_alpha  80.53462
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.33253
_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
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.18533 0.12955 1.00000
  Pu3 Pu 0.00000 0.81467 0.87045 1.00000
  Co1 Co 0.50000 0.62808 0.24450 1.00000
  Co2 Co 0.50000 0.37192 0.75550 1.00000
  Ge1 Ge 0.50000 0.71974 0.06033 1.00000
  Ge2 Ge 0.50000 0.28026 0.93967 1.00000
  Ge3 Ge 0.00000 0.58830 0.32370 1.00000
  Ge4 Ge 0.00000 0.00000 0.50000 1.00000
  Ge5 Ge 0.00000 0.41170 0.67630 1.00000
  Ge6 Ge 0.50000 0.91168 0.67621 1.00000
  Ge7 Ge 0.50000 0.08832 0.32379 1.00000
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