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U5(TeH)2

Alexandria ALEX

Alex-ID: agm007200535 · 空间群: P-1 (#2)

基础信息

化学式
U5(TeH)2
Alex-ID
agm007200535
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
177.31
ų
晶胞参数 a
6.6397
Å
晶胞参数 b
5.8650
Å
晶胞参数 c
6.1965
Å
α 角
78.43
°
β 角
122.10
°
γ 角
119.49
°

组成

元素组成(原子分数)
组成信息
化学式
U5(TeH)2
U
5.00 · 55.6%
Te
2.00 · 22.2%
H
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.3052
eV/atom
形成能
-0.1372
eV/atom
校正后总能量
-70.4388
eV
原始总能量
-70.4388
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
15.6627
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_398_spg12

分解产物

U2Te U UH3

计算时间

2024-08-26 09:21:14.885448

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: agm007200535).

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 agm007200535
data_agm007200535
_cell_length_a     6.63967
_cell_length_b     5.86496
_cell_length_c     6.19654
_cell_angle_alpha  78.42687
_cell_angle_beta   122.10103
_cell_angle_gamma  119.49137
_cell_volume       177.31480
_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 0.77238 0.76276 0.25470 1.00000
  U2 U 0.22762 0.23724 0.74530 1.00000
  U3 U 0.66998 0.29452 0.12623 1.00000
  U4 U 0.33002 0.70548 0.87377 1.00000
  U5 U 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.70190 0.33560 0.64813 1.00000
  Te2 Te 0.29810 0.66440 0.35187 1.00000
  H1 H 0.83793 0.08438 0.42616 1.00000
  H2 H 0.16207 0.91562 0.57384 1.00000
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