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LaUCl6

Alexandria ALEX

Alex-ID: agm003769488 · 空间群: R-3 (#148)

基础信息

化学式
LaUCl6
Alex-ID
agm003769488
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
272.44
ų
晶胞参数 a
6.9845
Å
晶胞参数 b
6.9859
Å
晶胞参数 c
7.6044
Å
α 角
62.66
°
β 角
62.67
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaUCl6
La
1.00 · 12.5%
U
1.00 · 12.5%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0561
eV/atom
形成能
-2.4393
eV/atom
校正后总能量
-43.2532
eV
原始总能量
-43.2532
eV

电子结构

间接带隙
0.3236
eV
直接带隙
0.3264
eV
费米能级态密度
4.9981
总磁矩
3.2606
μB

其他信息

原型 ID

ABC6_8_spg148

分解产物

UCl3 LaCl3

计算时间

2022-04-20 01:33:11.670520

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: agm003769488).

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 agm003769488
data_agm003769488
_cell_length_a     6.98453
_cell_length_b     6.98587
_cell_length_c     7.60437
_cell_angle_alpha  62.65990
_cell_angle_beta   62.66844
_cell_angle_gamma  60.00244
_cell_volume       272.44334
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.09889 0.39635 0.75188 1.00000
  Cl2 Cl 0.75263 0.09891 0.75201 1.00000
  Cl3 Cl 0.60372 0.24725 0.24803 1.00000
  Cl4 Cl 0.24737 0.90109 0.24799 1.00000
  Cl5 Cl 0.90111 0.60365 0.24812 1.00000
  Cl6 Cl 0.39628 0.75275 0.75197 1.00000
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