Pu6Pb2C

Alexandria ALEX

Alex-ID: agm005779815 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Pu6Pb2C

Alex-ID

agm005779815

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

459.86

Å³

晶胞参数 a

6.8704

晶胞参数 b

6.8708

晶胞参数 c

9.7417

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

Pu6Pb2C

12.00 · 66.7%

4.00 · 22.2%

2.00 · 11.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.1315

eV/atom

校正后总能量

-207.6319

原始总能量

-207.6319

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

70.4048

总磁矩

71.7830

μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

Pu6Pb2C

计算时间

2023-07-06 18:33:38.632964

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: agm005779815).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005779815
data_agm005779815
_cell_length_a     6.87037
_cell_length_b     6.87083
_cell_length_c     9.74174
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99972
_cell_angle_gamma  90.00000
_cell_volume       459.85971
_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 0.00003 0.99999 0.25145 1.00000
  Pu2 Pu 0.75106 0.75103 0.50002 1.00000
  Pu3 Pu 0.74896 0.74900 0.99999 1.00000
  Pu4 Pu 0.75104 0.24900 0.50001 1.00000
  Pu5 Pu 0.74894 0.25103 0.99998 1.00000
  Pu6 Pu 0.49997 0.49999 0.24855 1.00000
  Pu7 Pu 0.99997 0.00001 0.74855 1.00000
  Pu8 Pu 0.24894 0.24897 0.49998 1.00000
  Pu9 Pu 0.25104 0.25100 0.00001 1.00000
  Pu10 Pu 0.24896 0.75100 0.49999 1.00000
  Pu11 Pu 0.25106 0.74897 0.00002 1.00000
  Pu12 Pu 0.50003 0.50001 0.75145 1.00000
  Pb1 Pb 0.99998 0.50000 0.74998 1.00000
  Pb2 Pb 0.50002 0.00000 0.75002 1.00000
  Pb3 Pb 0.49998 1.00000 0.24998 1.00000
  Pb4 Pb 0.00002 0.50000 0.25002 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000

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