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U2As2H5

Alexandria ALEX

Alex-ID: agm006424643 · 空间群: Amm2 (#38)

基础信息

化学式
U2As2H5
Alex-ID
agm006424643
元素数
3
位点数
18
空间群
Amm2 (#38)
晶系
orthorhombic
体积
201.61
ų
晶胞参数 a
9.2015
Å
晶胞参数 b
9.2015
Å
晶胞参数 c
9.2015
Å
α 角
156.81
°
β 角
138.76
°
γ 角
47.84
°

组成

元素组成(原子分数)
组成信息
化学式
U2As2H5
U
4.00 · 22.2%
As
4.00 · 22.2%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0542
eV/atom
形成能
-0.4156
eV/atom
校正后总能量
-103.6298
eV
原始总能量
-103.6298
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
13.0047
总磁矩
6.0208
μB

其他信息

原型 ID

A2B2C5_200_spg38

分解产物

AsH9 UAsH U4H15

计算时间

2024-01-29 01:14:46.302930

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: agm006424643).

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 agm006424643
data_agm006424643
_cell_length_a     9.20150
_cell_length_b     9.20150
_cell_length_c     9.20150
_cell_angle_alpha  156.81430
_cell_angle_beta   138.75629
_cell_angle_gamma  47.84444
_cell_volume       201.61196
_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 0.43243 0.87913 0.55335 1.00000
  U2 U 0.67422 0.12087 0.55330 1.00000
  U3 U 0.93243 0.37908 0.55330 1.00000
  U4 U 0.17422 0.62092 0.55335 1.00000
  As1 As 0.88520 0.00000 0.88520 1.00000
  As2 As 0.38520 0.50000 0.88520 1.00000
  As3 As 0.94094 0.74997 0.19091 1.00000
  As4 As 0.44094 0.25003 0.19097 1.00000
  H1 H 0.81274 0.59133 0.22128 1.00000
  H2 H 0.62995 0.40867 0.22141 1.00000
  H3 H 0.31274 0.09146 0.22141 1.00000
  H4 H 0.12995 0.90854 0.22128 1.00000
  H5 H 0.72549 0.84370 0.88171 1.00000
  H6 H 0.03801 0.15630 0.88179 1.00000
  H7 H 0.22549 0.34378 0.88179 1.00000
  H8 H 0.53801 0.65622 0.88171 1.00000
  H9 H 0.19701 0.75019 0.44720 1.00000
  H10 H 0.69701 0.24981 0.44683 1.00000
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