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UGaCl6

Alexandria ALEX

Alex-ID: agm003767006 · 空间群: C2/m (#12)

基础信息

化学式
UGaCl6
Alex-ID
agm003767006
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
286.59
ų
晶胞参数 a
6.9655
Å
晶胞参数 b
7.0494
Å
晶胞参数 c
7.0023
Å
α 角
59.78
°
β 角
82.37
°
γ 角
74.71
°

组成

元素组成(原子分数)
组成信息
化学式
UGaCl6
U
1.00 · 12.5%
Ga
1.00 · 12.5%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0200
eV/atom
形成能
-1.8796
eV/atom
校正后总能量
-36.8778
eV
原始总能量
-36.8778
eV

电子结构

间接带隙
0.6085
eV
直接带隙
0.6085
eV
费米能级态密度
-0.1666
总磁矩
1.0000
μB

其他信息

原型 ID

ABC6_230_spg12

分解产物

GaCl2 UCl4

计算时间

2022-04-20 00:24:46.158526

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: agm003767006).

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 agm003767006
data_agm003767006
_cell_length_a     6.96555
_cell_length_b     7.04936
_cell_length_c     7.00235
_cell_angle_alpha  59.77764
_cell_angle_beta   82.37327
_cell_angle_gamma  74.71222
_cell_volume       286.58602
_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 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.77569 0.35430 0.71049 1.00000
  Cl2 Cl 0.77569 0.06479 0.28951 1.00000
  Cl3 Cl 0.22431 0.93521 0.71049 1.00000
  Cl4 Cl 0.22431 0.64570 0.28951 1.00000
  Cl5 Cl 0.78293 0.76281 0.00000 1.00000
  Cl6 Cl 0.21707 0.23719 1.00000 1.00000
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