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UReH6

Alexandria ALEX

Alex-ID: agm007362977 · 空间群: C2/c (#15)

基础信息

化学式
UReH6
Alex-ID
agm007362977
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
122.56
ų
晶胞参数 a
4.6786
Å
晶胞参数 b
4.6786
Å
晶胞参数 c
6.5085
Å
α 角
69.65
°
β 角
69.65
°
γ 角
72.45
°

组成

元素组成(原子分数)
组成信息
化学式
UReH6
U
2.00 · 12.5%
Re
2.00 · 12.5%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.1254
eV/atom
形成能
-0.0754
eV/atom
校正后总能量
-87.5565
eV
原始总能量
-87.5565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
7.7107
总磁矩
5.3780
μB

其他信息

原型 ID

ABC6_635_spg15

分解产物

Re8H U4H15 H2

计算时间

2024-03-26 06:25:50.714172

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: agm007362977).

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 agm007362977
data_agm007362977
_cell_length_a     4.67856
_cell_length_b     4.67856
_cell_length_c     6.50846
_cell_angle_alpha  69.64600
_cell_angle_beta   69.64600
_cell_angle_gamma  72.45381
_cell_volume       122.55967
_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 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50168 0.49832 0.75000 1.00000
  Re2 Re 0.49832 0.50168 0.25000 1.00000
  H1 H 0.08679 0.59499 0.34197 1.00000
  H2 H 0.90651 0.40875 0.18557 1.00000
  H3 H 0.59499 0.08679 0.84197 1.00000
  H4 H 0.40875 0.90651 0.68557 1.00000
  H5 H 0.91321 0.40501 0.65803 1.00000
  H6 H 0.09349 0.59125 0.81443 1.00000
  H7 H 0.40501 0.91321 0.15803 1.00000
  H8 H 0.59125 0.09349 0.31443 1.00000
  H9 H 0.54187 0.69393 0.44156 1.00000
  H10 H 0.45813 0.30607 0.55844 1.00000
  H11 H 0.30607 0.45813 0.05844 1.00000
  H12 H 0.69393 0.54187 0.94156 1.00000
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