PaSn(H2Ru)4

Alexandria ALEX

Alex-ID: agm006948870 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

PaSn(H2Ru)4

Alex-ID

agm006948870

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

139.41

Å³

晶胞参数 a

5.5834

晶胞参数 b

5.8771

晶胞参数 c

5.7175

α 角

85.43

β 角

118.46

γ 角

120.17

组成

元素组成（原子分数）

组成信息

化学式

PaSn(H2Ru)4

1.00 · 7.1%

8.00 · 57.1%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.1322

eV/atom

形成能

-0.0990

eV/atom

校正后总能量

-77.9088

原始总能量

-77.9088

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.4698

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D8_604_spg1

分解产物

PaH6Ru SnH2Ru Ru

计算时间

2024-07-09 21:43:08.277868

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: agm006948870).

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 agm006948870
data_agm006948870
_cell_length_a     5.58335
_cell_length_b     5.87713
_cell_length_c     5.71750
_cell_angle_alpha  85.43402
_cell_angle_beta   118.46392
_cell_angle_gamma  120.16619
_cell_volume       139.40725
_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
  Pa1 Pa 0.83961 0.96881 0.68863 1.00000
  Sn1 Sn 0.19813 0.00221 0.35431 1.00000
  H1 H 0.18231 0.31682 0.11003 1.00000
  H2 H 0.28713 0.37298 0.72405 1.00000
  H3 H 0.81497 0.36715 0.74275 1.00000
  H4 H 0.34440 0.72658 0.93806 1.00000
  H5 H 0.73424 0.58609 0.89900 1.00000
  H6 H 0.71675 0.57215 0.44001 1.00000
  H7 H 0.29240 0.58727 0.43918 1.00000
  H8 H 0.78805 0.37532 0.20402 1.00000
  Ru1 Ru 0.66279 0.03263 0.21628 1.00000
  Ru2 Ru 0.05527 0.54030 0.58691 1.00000
  Ru3 Ru 0.06330 0.55206 0.08249 1.00000
  Ru4 Ru 0.52064 0.49963 0.07429 1.00000

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