Pu3ThB24

Alexandria ALEX

Alex-ID: agm022371237 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pu3ThB24

Alex-ID

agm022371237

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

277.60

Å³

晶胞参数 a

7.1260

晶胞参数 b

5.7995

晶胞参数 c

7.1301

α 角

90.00

β 角

109.60

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pu3ThB24

3.00 · 10.7%

1.00 · 3.6%

24.00 · 85.7%

能量与稳定性

凸包上方能量

0.0045

eV/atom

形成能

-0.4057

eV/atom

校正后总能量

-222.0365

原始总能量

-222.0365

电子结构

间接带隙

0.0000

直接带隙

0.0075

费米能级态密度

29.0567

总磁矩

16.3052

μB

其他信息

原型 ID

AB3C24_3_spg65

分解产物

PuThB12 PuB12 PuB4

计算时间

2025-02-28 11:06:23

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: agm022371237).

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 agm022371237
data_agm022371237
_cell_length_a     7.12599
_cell_length_b     5.79952
_cell_length_c     7.13009
_cell_angle_alpha  90.00000
_cell_angle_beta   109.59618
_cell_angle_gamma  90.00000
_cell_volume       277.60039
_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 0.75030 0.50000 0.24970 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.24970 0.50000 0.75030 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  B1 B 0.32520 0.65107 0.17456 1.00000
  B2 B 0.57526 0.15115 0.92477 1.00000
  B3 B 0.82552 0.65106 0.67482 1.00000
  B4 B 0.07530 0.15114 0.42484 1.00000
  B5 B 0.32520 0.34893 0.17456 1.00000
  B6 B 0.57526 0.84885 0.92477 1.00000
  B7 B 0.82552 0.34894 0.67482 1.00000
  B8 B 0.07530 0.84886 0.42484 1.00000
  B9 B 0.09905 0.50000 0.09915 1.00000
  B10 B 0.34919 0.00000 0.84926 1.00000
  B11 B 0.59931 0.50000 0.59936 1.00000
  B12 B 0.84920 0.00000 0.34924 1.00000
  B13 B 0.17448 0.65106 0.32518 1.00000
  B14 B 0.42474 0.15115 0.07523 1.00000
  B15 B 0.67480 0.65107 0.82544 1.00000
  B16 B 0.92470 0.15114 0.57516 1.00000
  B17 B 0.40069 0.50000 0.40064 1.00000
  B18 B 0.65081 0.00000 0.15074 1.00000
  B19 B 0.90095 0.50000 0.90085 1.00000
  B20 B 0.15080 0.00000 0.65076 1.00000
  B21 B 0.17448 0.34894 0.32518 1.00000
  B22 B 0.42474 0.84885 0.07523 1.00000
  B23 B 0.67480 0.34893 0.82544 1.00000
  B24 B 0.92470 0.84886 0.57516 1.00000

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