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U2ZnH7

Alexandria ALEX

Alex-ID: agm006202075 · 空间群: R-3m (#166)

基础信息

化学式
U2ZnH7
Alex-ID
agm006202075
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
127.79
ų
晶胞参数 a
4.9641
Å
晶胞参数 b
4.9640
Å
晶胞参数 c
6.6303
Å
α 角
111.78
°
β 角
68.15
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
U2ZnH7
H
7.00 · 70.0%
U
2.00 · 20.0%
Zn
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3409
eV/atom
形成能
0.0289
eV/atom
校正后总能量
-46.2438
eV
原始总能量
-46.2438
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
7.5474
总磁矩
6.4841
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

U4H15 Zn UH3

计算时间

2024-02-07 07:15:10

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: agm006202075).

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 agm006202075
data_agm006202075
_cell_length_a     4.96410
_cell_length_b     4.96401
_cell_length_c     6.63032
_cell_angle_alpha  111.78257
_cell_angle_beta   68.14589
_cell_angle_gamma  120.00704
_cell_volume       127.79324
_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
  H1 H 0.10098 0.77449 0.16092 1.00000
  H2 H 0.84558 0.93710 0.83269 1.00000
  H3 H 0.39233 0.48387 0.83267 1.00000
  H4 H 0.10089 0.22775 0.16103 1.00000
  H5 H 0.47321 0.85532 0.49682 1.00000
  H6 H 0.55412 0.22767 0.16097 1.00000
  H7 H 0.84563 0.48383 0.83261 1.00000
  U1 U 0.35449 0.97499 0.85262 1.00000
  U2 U 0.59200 0.73658 0.14094 1.00000
  Zn1 Zn 0.97318 0.35580 0.99689 1.00000
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