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PmU2Os9

Alexandria ALEX

Alex-ID: agm005946331 · 空间群: R-3m (#166)

基础信息

化学式
PmU2Os9
Alex-ID
agm005946331
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
212.60
ų
晶胞参数 a
5.2505
Å
晶胞参数 b
5.2505
Å
晶胞参数 c
9.4067
Å
α 角
73.79
°
β 角
73.79
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmU2Os9
Pm
1.00 · 8.3%
U
2.00 · 16.7%
Os
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1694
eV/atom
形成能
0.0252
eV/atom
校正后总能量
-128.0920
eV
原始总能量
-128.0920
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
17.5499
总磁矩
2.9887
μB

其他信息

原型 ID

AB2C9_0_spg166

分解产物

UOs3 Os PmOs2

计算时间

2023-07-24 13:20:12.227909

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: agm005946331).

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 agm005946331
data_agm005946331
_cell_length_a     5.25051
_cell_length_b     5.25051
_cell_length_c     9.40674
_cell_angle_alpha  73.79436
_cell_angle_beta   73.79436
_cell_angle_gamma  59.99996
_cell_volume       212.59965
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.85896 0.85896 0.42312 1.00000
  U2 U 0.14104 0.14104 0.57688 1.00000
  Os1 Os 0.66358 0.66358 0.00927 1.00000
  Os2 Os 0.33642 0.33642 0.99073 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
  Os4 Os 0.41469 0.41469 0.24877 1.00000
  Os5 Os 0.92186 0.41469 0.24877 1.00000
  Os6 Os 0.41469 0.92186 0.24877 1.00000
  Os7 Os 0.58531 0.58531 0.75123 1.00000
  Os8 Os 0.58531 0.07814 0.75123 1.00000
  Os9 Os 0.07814 0.58531 0.75123 1.00000
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