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U(Te3Ir)2

Alexandria ALEX

Alex-ID: agm014548864 · 空间群: C2/m (#12)

基础信息

化学式
U(Te3Ir)2
Alex-ID
agm014548864
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
258.45
ų
晶胞参数 a
8.3155
Å
晶胞参数 b
8.3155
Å
晶胞参数 c
8.7205
Å
α 角
66.97
°
β 角
113.03
°
γ 角
152.07
°

组成

元素组成(原子分数)
组成信息
化学式
U(Te3Ir)2
U
1.00 · 11.1%
Te
6.00 · 66.7%
Ir
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4221
eV/atom
校正后总能量
-51.6592
eV
原始总能量
-51.6592
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0535
eV
费米能级态密度
4.8829
总磁矩
0.6426
μB

其他信息

原型 ID

AB2C6_50_spg2

分解产物

U(Te3Ir)2

计算时间

2024-12-12 09:10:07

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: agm014548864).

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 agm014548864
data_agm014548864
_cell_length_a     8.31552
_cell_length_b     8.31552
_cell_length_c     8.72054
_cell_angle_alpha  66.97237
_cell_angle_beta   113.02763
_cell_angle_gamma  152.07393
_cell_volume       258.44829
_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 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.69674 0.30326 0.63112 1.00000
  Te2 Te 0.02469 0.97531 0.26741 1.00000
  Te3 Te 0.33597 0.66403 0.98771 1.00000
  Te4 Te 0.97531 0.02469 0.73259 1.00000
  Te5 Te 0.30326 0.69674 0.36888 1.00000
  Te6 Te 0.66403 0.33597 0.01229 1.00000
  Ir1 Ir 0.15537 0.84463 0.79933 1.00000
  Ir2 Ir 0.84463 0.15537 0.20067 1.00000
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