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K2UGaH8

Alexandria ALEX

Alex-ID: agm007429211 · 空间群: Cm (#8)

基础信息

化学式
K2UGaH8
Alex-ID
agm007429211
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
153.07
ų
晶胞参数 a
3.8018
Å
晶胞参数 b
6.0406
Å
晶胞参数 c
7.3757
Å
α 角
106.92
°
β 角
90.20
°
γ 角
108.24
°

组成

元素组成(原子分数)
组成信息
化学式
K2UGaH8
K
2.00 · 16.7%
U
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1787
eV/atom
形成能
-0.1289
eV/atom
校正后总能量
-43.9862
eV
原始总能量
-43.9862
eV

电子结构

间接带隙
0.1029
eV
直接带隙
0.1183
eV
费米能级态密度
6.3592
总磁矩
3.0161
μB

其他信息

原型 ID

ABC2D8_1820_spg2

分解产物

KH KGaH4 UH3

计算时间

2024-02-09 14:03:49

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: agm007429211).

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 agm007429211
data_agm007429211
_cell_length_a     3.80178
_cell_length_b     6.04061
_cell_length_c     7.37574
_cell_angle_alpha  106.91803
_cell_angle_beta   90.19942
_cell_angle_gamma  108.24138
_cell_volume       153.07416
_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
  K1 K 0.63183 0.29878 0.40923 1.00000
  K2 K 0.41048 0.87166 0.62928 1.00000
  U1 U 0.18312 0.40922 0.98788 1.00000
  Ga1 Ga 0.89856 0.84384 0.01538 1.00000
  H1 H 0.38136 0.80366 0.00799 1.00000
  H2 H 0.09699 0.23235 0.65755 1.00000
  H3 H 0.97065 0.99280 0.84931 1.00000
  H4 H 0.58854 0.21857 0.98794 1.00000
  H5 H 0.79109 0.62639 0.14712 1.00000
  H6 H 0.04898 0.12896 0.17317 1.00000
  H7 H 0.25440 0.55037 0.30451 1.00000
  H8 H 0.74399 0.52338 0.83065 1.00000
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