Pu2Th(H4Pt)3

Alexandria ALEX

Alex-ID: agm006617632 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pu2Th(H4Pt)3

Alex-ID

agm006617632

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

187.62

Å³

晶胞参数 a

6.2338

晶胞参数 b

6.2338

晶胞参数 c

8.0848

α 角

53.77

β 角

126.23

γ 角

127.43

组成

元素组成（原子分数）

组成信息

化学式

Pu2Th(H4Pt)3

2.00 · 11.1%

1.00 · 5.6%

12.00 · 66.7%

3.00 · 16.7%

能量与稳定性

凸包上方能量

0.1566

eV/atom

形成能

-0.3234

eV/atom

校正后总能量

-99.0484

原始总能量

-99.0484

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

18.1798

总磁矩

11.1642

μB

其他信息

原型 ID

AB2C3D12_95_spg166

分解产物

PuH6Pt Th(HPt)3 Th4H15 PuH3

计算时间

2025-05-27 14:31:37

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: agm006617632).

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 agm006617632
data_agm006617632
_cell_length_a     6.23382
_cell_length_b     6.23382
_cell_length_c     8.08479
_cell_angle_alpha  53.76942
_cell_angle_beta   126.23058
_cell_angle_gamma  127.42529
_cell_volume       187.61736
_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 0.61868 0.38132 0.43829 1.00000
  Pu2 Pu 0.38132 0.61868 0.56171 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34943 0.11811 0.70161 1.00000
  H2 H 0.94685 0.59613 0.29914 1.00000
  H3 H 0.40387 0.05315 0.29914 1.00000
  H4 H 0.88189 0.65057 0.70161 1.00000
  H5 H 0.87724 0.12276 0.55455 1.00000
  H6 H 0.36812 0.63188 0.02445 1.00000
  H7 H 0.65057 0.88189 0.29839 1.00000
  H8 H 0.05315 0.40387 0.70086 1.00000
  H9 H 0.59613 0.94685 0.70086 1.00000
  H10 H 0.11811 0.34943 0.29839 1.00000
  H11 H 0.12276 0.87724 0.44545 1.00000
  H12 H 0.63188 0.36812 0.97555 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000

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