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PuSbH6Pt

Alexandria ALEX

Alex-ID: agm097839338 · 空间群: P1 (#1)

基础信息

化学式
PuSbH6Pt
Alex-ID
agm097839338
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
102.44
ų
晶胞参数 a
4.6984
Å
晶胞参数 b
5.9252
Å
晶胞参数 c
5.9485
Å
α 角
40.94
°
β 角
105.48
°
γ 角
109.17
°

组成

元素组成(原子分数)
组成信息
化学式
PuSbH6Pt
Pu
1.00 · 11.1%
Sb
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1487
eV/atom
形成能
-0.1895
eV/atom
校正后总能量
-45.6859
eV
原始总能量
-45.6859
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
9.4540
总磁矩
5.1393
μB

其他信息

原型 ID

ABCD6_341_spg1

分解产物

PuH6Pt PuH3 Sb2Pt H2

计算时间

2025-04-29 23:08:15

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: agm097839338).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm097839338
data_agm097839338
_cell_length_a     4.69838
_cell_length_b     5.92521
_cell_length_c     5.94848
_cell_angle_alpha  40.93565
_cell_angle_beta   105.47800
_cell_angle_gamma  109.16942
_cell_volume       102.43870
_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 0.51339 0.30366 0.37855 1.00000
  Sb1 Sb 0.51041 0.58676 0.64897 1.00000
  H1 H 0.07395 0.17983 0.08358 1.00000
  H2 H 0.82409 0.95311 0.86034 1.00000
  H3 H 0.28992 0.81345 0.94135 1.00000
  H4 H 0.98995 0.37584 0.27436 1.00000
  H5 H 0.91765 0.18839 0.33747 1.00000
  H6 H 0.89465 0.66613 0.39558 1.00000
  Pt1 Pt 0.14772 0.93283 0.07980 1.00000
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