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U2TaAl2Os5

Alexandria ALEX

Alex-ID: agm005143433 · 空间群: P4/mbm (#127)

基础信息

化学式
U2TaAl2Os5
Alex-ID
agm005143433
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
339.94
ų
晶胞参数 a
3.2498
Å
晶胞参数 b
10.2276
Å
晶胞参数 c
10.2276
Å
α 角
90.00
°
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
U2TaAl2Os5
U
4.00 · 20.0%
Ta
2.00 · 10.0%
Al
4.00 · 20.0%
Os
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.2523
eV/atom
形成能
-0.1304
eV/atom
校正后总能量
-198.7454
eV
原始总能量
-198.7454
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
20.9163
总磁矩
6.7627
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

U2AlOs2 U2AlOs5 TaAlOs2

计算时间

2022-07-14 11:51:44.998918

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: agm005143433).

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 agm005143433
data_agm005143433
_cell_length_a     3.24980
_cell_length_b     10.22762
_cell_length_c     10.22762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.94301
_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 0.00000 0.67307 0.17307 1.00000
  U2 U 0.00000 0.32693 0.82693 1.00000
  U3 U 0.00000 0.17307 0.32693 1.00000
  U4 U 0.00000 0.82693 0.67307 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.12688 0.62688 1.00000
  Al2 Al 0.00000 0.87312 0.37312 1.00000
  Al3 Al 0.00000 0.62688 0.87312 1.00000
  Al4 Al 0.00000 0.37312 0.12688 1.00000
  Os1 Os 0.50000 0.20269 0.06443 1.00000
  Os2 Os 0.50000 0.79731 0.93557 1.00000
  Os3 Os 0.50000 0.06443 0.79731 1.00000
  Os4 Os 0.50000 0.70269 0.43557 1.00000
  Os5 Os 0.50000 0.93557 0.20269 1.00000
  Os6 Os 0.50000 0.29731 0.56443 1.00000
  Os7 Os 0.50000 0.56443 0.70269 1.00000
  Os8 Os 0.50000 0.43557 0.29731 1.00000
  Os9 Os 0.50000 0.50000 0.00000 1.00000
  Os10 Os 0.50000 0.00000 0.50000 1.00000
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