Ce6PuPt2Au

Alexandria ALEX

Alex-ID: agm004969780 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ce6PuPt2Au

Alex-ID

agm004969780

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

516.69

Å³

晶胞参数 a

6.7186

晶胞参数 b

7.5747

晶胞参数 c

10.1602

α 角

90.00

β 角

87.83

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce6PuPt2Au

12.00 · 60.0%

2.00 · 10.0%

4.00 · 20.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0333

eV/atom

形成能

-0.5890

eV/atom

校正后总能量

-142.5571

原始总能量

-142.5571

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.1516

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_406_spg14

分解产物

Ce6PuPt3 Ce6PuPtAu2

计算时间

2022-07-21 23:58:01.318617

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: agm004969780).

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 agm004969780
data_agm004969780
_cell_length_a     6.71856
_cell_length_b     7.57469
_cell_length_c     10.16024
_cell_angle_alpha  90.00000
_cell_angle_beta   87.82721
_cell_angle_gamma  90.00000
_cell_volume       516.69300
_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
  Ce1 Ce 0.30761 0.65013 0.06416 1.00000
  Ce2 Ce 0.80761 0.84987 0.56416 1.00000
  Ce3 Ce 0.69239 0.34987 0.93584 1.00000
  Ce4 Ce 0.19239 0.15013 0.43584 1.00000
  Ce5 Ce 0.36479 0.71164 0.43190 1.00000
  Ce6 Ce 0.86479 0.78836 0.93190 1.00000
  Ce7 Ce 0.63521 0.28836 0.56810 1.00000
  Ce8 Ce 0.13521 0.21164 0.06810 1.00000
  Ce9 Ce 0.85355 0.54549 0.22449 1.00000
  Ce10 Ce 0.35355 0.95451 0.72449 1.00000
  Ce11 Ce 0.14645 0.45451 0.77551 1.00000
  Ce12 Ce 0.64645 0.04549 0.27551 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.05214 0.89931 0.23812 1.00000
  Pt2 Pt 0.55214 0.60069 0.73812 1.00000
  Pt3 Pt 0.94786 0.10069 0.76188 1.00000
  Pt4 Pt 0.44786 0.39931 0.26188 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000

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