Pu3(SbRu)2

Alexandria ALEX

Alex-ID: agm010102237 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式

Pu3(SbRu)2

Alex-ID

agm010102237

元素数

位点数

空间群

Pbcm (#57)

晶系

orthorhombic

体积

638.97

Å³

晶胞参数 a

5.7771

晶胞参数 b

8.2253

晶胞参数 c

13.4468

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

Pu3(SbRu)2

12.00 · 42.9%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0480

eV/atom

形成能

-0.4056

eV/atom

校正后总能量

-290.5266

原始总能量

-290.5266

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

106.5376

总磁矩

20.5936

μB

其他信息

原型 ID

A2B2C3_1621_spg57

分解产物

PuRu2 Pu4Sb3 Ru

计算时间

2024-09-13 12:59:58.012295

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: agm010102237).

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 agm010102237
data_agm010102237
_cell_length_a     5.77711
_cell_length_b     8.22528
_cell_length_c     13.44676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       638.96758
_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 0.17785 0.10393 0.08999 1.00000
  Pu2 Pu 0.82215 0.89607 0.58999 1.00000
  Pu3 Pu 0.82215 0.60393 0.41001 1.00000
  Pu4 Pu 0.17785 0.39607 0.91001 1.00000
  Pu5 Pu 0.82215 0.89607 0.91001 1.00000
  Pu6 Pu 0.17785 0.10393 0.41001 1.00000
  Pu7 Pu 0.17785 0.39607 0.58999 1.00000
  Pu8 Pu 0.82215 0.60393 0.08999 1.00000
  Pu9 Pu 0.38478 0.73351 0.25000 1.00000
  Pu10 Pu 0.61522 0.26649 0.75000 1.00000
  Pu11 Pu 0.61522 0.23351 0.25000 1.00000
  Pu12 Pu 0.38478 0.76649 0.75000 1.00000
  Sb1 Sb 0.31384 0.75000 0.00000 1.00000
  Sb2 Sb 0.68616 0.25000 0.50000 1.00000
  Sb3 Sb 0.68616 0.25000 0.00000 1.00000
  Sb4 Sb 0.31384 0.75000 0.50000 1.00000
  Sb5 Sb 0.89320 0.89237 0.25000 1.00000
  Sb6 Sb 0.10680 0.10763 0.75000 1.00000
  Sb7 Sb 0.10680 0.39237 0.25000 1.00000
  Sb8 Sb 0.89320 0.60763 0.75000 1.00000
  Ru1 Ru 0.61620 0.95501 0.09438 1.00000
  Ru2 Ru 0.38380 0.04499 0.59438 1.00000
  Ru3 Ru 0.38380 0.45501 0.40562 1.00000
  Ru4 Ru 0.61620 0.54499 0.90562 1.00000
  Ru5 Ru 0.38380 0.04499 0.90562 1.00000
  Ru6 Ru 0.61620 0.95501 0.40562 1.00000
  Ru7 Ru 0.61620 0.54499 0.59438 1.00000
  Ru8 Ru 0.38380 0.45501 0.09438 1.00000

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