Pu7Sn13Rh4

Alexandria ALEX

Alex-ID: agm008587145 · 空间群: P4/m (#83)

Alexandria Database API

基础信息

化学式

Pu7Sn13Rh4

Alex-ID

agm008587145

元素数

位点数

空间群

P4/m (#83)

晶系

tetragonal

体积

592.89

Å³

晶胞参数 a

4.6272

晶胞参数 b

11.3007

晶胞参数 c

12.2454

α 角

89.82

β 角

112.19

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pu7Sn13Rh4

7.00 · 29.2%

13.00 · 54.2%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0658

eV/atom

形成能

-0.4157

eV/atom

校正后总能量

-191.7421

原始总能量

-191.7421

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

82.4079

总磁矩

17.9453

μB

其他信息

原型 ID

A4B7C13_1_spg83

分解产物

PuSnRh PuSn3

计算时间

2024-04-11 08:48:30.182776

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: agm008587145).

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 agm008587145
data_agm008587145
_cell_length_a     4.62718
_cell_length_b     11.30066
_cell_length_c     12.24543
_cell_angle_alpha  89.81681
_cell_angle_beta   112.18911
_cell_angle_gamma  89.99713
_cell_volume       592.89236
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.16518 0.34165 0.66510 1.00000
  Pu3 Pu 0.83482 0.65835 0.33490 1.00000
  Pu4 Pu 0.84113 0.33280 0.34107 1.00000
  Pu5 Pu 0.15887 0.66720 0.65893 1.00000
  Pu6 Pu 0.50000 0.50000 0.00000 1.00000
  Pu7 Pu 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.88711 0.28670 0.88705 1.00000
  Sn2 Sn 0.11289 0.71330 0.11295 1.00000
  Sn3 Sn 0.28676 0.11254 0.28685 1.00000
  Sn4 Sn 0.71324 0.88746 0.71315 1.00000
  Sn5 Sn 0.31325 0.07504 0.81321 1.00000
  Sn6 Sn 0.68675 0.92496 0.18679 1.00000
  Sn7 Sn 0.57522 0.18732 0.07524 1.00000
  Sn8 Sn 0.42478 0.81268 0.92476 1.00000
  Sn9 Sn 0.77996 0.51341 0.77999 1.00000
  Sn10 Sn 0.22004 0.48659 0.22001 1.00000
  Sn11 Sn 0.51335 0.21945 0.51323 1.00000
  Sn12 Sn 0.48665 0.78055 0.48677 1.00000
  Sn13 Sn 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.72027 0.12104 0.72016 1.00000
  Rh2 Rh 0.27973 0.87896 0.27984 1.00000
  Rh3 Rh 0.12028 0.28045 0.12037 1.00000
  Rh4 Rh 0.87972 0.71955 0.87963 1.00000

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