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PuH4Os2Pt

Alexandria ALEX

Alex-ID: agm007497596 · 空间群: P1 (#1)

基础信息

化学式
PuH4Os2Pt
Alex-ID
agm007497596
元素数
4
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
85.59
ų
晶胞参数 a
4.3124
Å
晶胞参数 b
4.7095
Å
晶胞参数 c
4.7066
Å
α 角
106.91
°
β 角
105.05
°
γ 角
98.75
°

组成

元素组成(原子分数)
组成信息
化学式
PuH4Os2Pt
Pu
1.00 · 12.5%
H
4.00 · 50.0%
Os
2.00 · 25.0%
Pt
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.3203
eV/atom
形成能
0.0046
eV/atom
校正后总能量
-55.8016
eV
原始总能量
-55.8016
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
9.0172
总磁矩
4.3954
μB

其他信息

原型 ID

ABC2D4_339_spg23

分解产物

PuH6Pt PuH5Os PuPt2 Os

计算时间

2024-06-24 12:00:32.820911

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: agm007497596).

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 agm007497596
data_agm007497596
_cell_length_a     4.31240
_cell_length_b     4.70955
_cell_length_c     4.70661
_cell_angle_alpha  106.91418
_cell_angle_beta   105.05086
_cell_angle_gamma  98.75182
_cell_volume       85.59224
_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 0.47069 0.94261 0.05208 1.00000
  H1 H 0.41610 0.67866 0.50679 1.00000
  H2 H 0.98720 0.72688 0.16451 1.00000
  H3 H 0.03289 0.17340 0.13697 1.00000
  H4 H 0.48779 0.40747 0.95671 1.00000
  Os1 Os 0.87709 0.37112 0.87880 1.00000
  Os2 Os 0.26627 0.33253 0.54788 1.00000
  Pt1 Pt 0.84901 0.75439 0.53036 1.00000
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