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U8NiIr2Os

Alexandria ALEX

Alex-ID: agm013346987 · 空间群: C2/m (#12)

基础信息

化学式
U8NiIr2Os
Alex-ID
agm013346987
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
212.60
ų
晶胞参数 a
4.6542
Å
晶胞参数 b
5.4887
Å
晶胞参数 c
9.5343
Å
α 角
89.85
°
β 角
104.09
°
γ 角
115.05
°

组成

元素组成(原子分数)
组成信息
化学式
U8NiIr2Os
U
8.00 · 66.7%
Ni
1.00 · 8.3%
Ir
2.00 · 16.7%
Os
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0675
eV/atom
形成能
-0.2378
eV/atom
校正后总能量
-127.8944
eV
原始总能量
-127.8944
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
23.4333
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D8_2285_spg12

分解产物

U2NiIr UIr U U2Os

计算时间

2024-10-29 20:43:52.103383

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: agm013346987).

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 agm013346987
data_agm013346987
_cell_length_a     4.65423
_cell_length_b     5.48869
_cell_length_c     9.53434
_cell_angle_alpha  89.85218
_cell_angle_beta   104.09071
_cell_angle_gamma  115.05227
_cell_volume       212.60318
_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
  U1 U 0.32073 0.86024 0.78460 1.00000
  U2 U 0.66303 0.36943 0.95995 1.00000
  U3 U 0.65951 0.61901 0.70338 1.00000
  U4 U 0.67594 0.13895 0.21469 1.00000
  U5 U 0.33341 0.62944 0.03935 1.00000
  U6 U 0.33738 0.38030 0.29588 1.00000
  U7 U 0.66508 0.87389 0.45833 1.00000
  U8 U 0.33203 0.12541 0.54100 1.00000
  Ni1 Ni 0.99848 0.49963 0.49964 1.00000
  Ir1 Ir 0.00377 0.74980 0.25919 1.00000
  Ir2 Ir 0.99324 0.24952 0.74016 1.00000
  Os1 Os 0.99805 0.99942 0.99964 1.00000
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