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Pu2Ga5Co

Alexandria ALEX

Alex-ID: agm005993044 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Pu2Ga5Co
Alex-ID
agm005993044
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
307.53
ų
晶胞参数 a
4.2089
Å
晶胞参数 b
8.4000
Å
晶胞参数 c
8.9849
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.51
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2Ga5Co
Pu
4.00 · 25.0%
Ga
10.00 · 62.5%
Co
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1271
eV/atom
形成能
-0.2546
eV/atom
校正后总能量
-105.9419
eV
原始总能量
-105.9419
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
42.9115
总磁矩
20.3262
μB

其他信息

原型 ID

AB2C5_146_spg63

分解产物

Pu4Ga16Co3 PuGa2 PuGa2Co

计算时间

2023-08-24 09:20:51

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: agm005993044).

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 agm005993044
data_agm005993044
_cell_length_a     4.20889
_cell_length_b     8.39998
_cell_length_c     8.98490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.50885
_cell_volume       307.52704
_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 0.81077 0.62154 0.75000 1.00000
  Pu2 Pu 0.18923 0.37846 0.25000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.19260 0.38519 0.89270 1.00000
  Ga2 Ga 0.80740 0.61481 0.10730 1.00000
  Ga3 Ga 0.19260 0.38519 0.60730 1.00000
  Ga4 Ga 0.80740 0.61481 0.39270 1.00000
  Ga5 Ga 0.35868 0.71736 0.97560 1.00000
  Ga6 Ga 0.64132 0.28264 0.02440 1.00000
  Ga7 Ga 0.35868 0.71736 0.52440 1.00000
  Ga8 Ga 0.64132 0.28264 0.47560 1.00000
  Ga9 Ga 0.58253 0.16506 0.75000 1.00000
  Ga10 Ga 0.41747 0.83494 0.25000 1.00000
  Co1 Co 0.43646 0.87293 0.75000 1.00000
  Co2 Co 0.56354 0.12707 0.25000 1.00000
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