导航

HEAS Data Platform · 材料科学计算数据库

Pu2HOsPt6

Alexandria ALEX

Alex-ID: agm007642345 · 空间群: R-3m (#166)

基础信息

化学式
Pu2HOsPt6
Alex-ID
agm007642345
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
171.93
ų
晶胞参数 a
5.4968
Å
晶胞参数 b
5.4968
Å
晶胞参数 c
7.2973
Å
α 角
67.86
°
β 角
67.86
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2HOsPt6
Pu
2.00 · 20.0%
H
1.00 · 10.0%
Os
1.00 · 10.0%
Pt
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1539
eV/atom
形成能
-0.3878
eV/atom
校正后总能量
-83.5398
eV
原始总能量
-83.5398
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
20.6094
总磁矩
9.1815
μB

其他信息

原型 ID

ABC2D6_228_spg146

分解产物

PuH6Pt PuPt3 Pu(H3Pt)4 Os

计算时间

2024-07-02 11:38:59.097031

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: agm007642345).

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 agm007642345
data_agm007642345
_cell_length_a     5.49675
_cell_length_b     5.49675
_cell_length_c     7.29728
_cell_angle_alpha  67.86339
_cell_angle_beta   67.86339
_cell_angle_gamma  60.00824
_cell_volume       171.93355
_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 0.20220 0.20220 0.39361 1.00000
  Pu2 Pu 0.79780 0.79780 0.60639 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.77141 0.77141 0.18341 1.00000
  Pt2 Pt 0.22847 0.72546 0.81693 1.00000
  Pt3 Pt 0.72546 0.22847 0.81693 1.00000
  Pt4 Pt 0.27454 0.77153 0.18307 1.00000
  Pt5 Pt 0.77153 0.27454 0.18307 1.00000
  Pt6 Pt 0.22859 0.22859 0.81659 1.00000
获取直接链接