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U4AlOs2

Alexandria ALEX

Alex-ID: agm096132296 · 空间群: Pmm2 (#25)

基础信息

化学式
U4AlOs2
Alex-ID
agm096132296
元素数
3
位点数
7
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
136.59
ų
晶胞参数 a
4.6527
Å
晶胞参数 b
4.5800
Å
晶胞参数 c
6.4096
Å
α 角
89.99
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
U4AlOs2
U
4.00 · 57.1%
Al
1.00 · 14.3%
Os
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2997
eV/atom
形成能
0.0628
eV/atom
校正后总能量
-70.9181
eV
原始总能量
-70.9180
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
13.2132
总磁矩
4.2833
μB

其他信息

原型 ID

AB2C4_3757_spg1

分解产物

U Al2Os U2Os

计算时间

2025-04-10 14:06:23

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: agm096132296).

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 agm096132296
data_agm096132296
_cell_length_a     4.65270
_cell_length_b     4.58003
_cell_length_c     6.40963
_cell_angle_alpha  89.99250
_cell_angle_beta   89.99946
_cell_angle_gamma  90.00088
_cell_volume       136.58622
_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 0.49995 0.00005 0.13703 1.00000
  U2 U 0.99996 0.50003 0.57708 1.00000
  U3 U 0.99993 0.00008 0.36682 1.00000
  U4 U 0.50008 0.49980 0.82914 1.00000
  Al1 Al 0.00018 0.50014 0.09950 1.00000
  Os1 Os 0.99997 0.00011 0.88673 1.00000
  Os2 Os 0.49992 0.99979 0.60371 1.00000
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