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KU(CdH4)2

Alexandria ALEX

Alex-ID: agm007441530 · 空间群: P-1 (#2)

基础信息

化学式
KU(CdH4)2
Alex-ID
agm007441530
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
153.71
ų
晶胞参数 a
4.1806
Å
晶胞参数 b
5.7323
Å
晶胞参数 c
6.9166
Å
α 角
100.59
°
β 角
91.68
°
γ 角
108.63
°

组成

元素组成(原子分数)
组成信息
化学式
KU(CdH4)2
K
1.00 · 8.3%
U
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1917
eV/atom
形成能
-0.0228
eV/atom
校正后总能量
-40.4292
eV
原始总能量
-40.4292
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0330
eV
费米能级态密度
5.3763
总磁矩
0.9874
μB

其他信息

原型 ID

ABC2D8_1053_spg12

分解产物

K2CdH4 U4H15 KCd11 CdH4

计算时间

2024-02-07 21:46:42

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: agm007441530).

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 agm007441530
data_agm007441530
_cell_length_a     4.18063
_cell_length_b     5.73226
_cell_length_c     6.91656
_cell_angle_alpha  100.58567
_cell_angle_beta   91.68215
_cell_angle_gamma  108.62603
_cell_volume       153.70602
_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 0.50000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.24735 0.53017 0.84716 1.00000
  Cd2 Cd 0.75265 0.46983 0.15284 1.00000
  H1 H 0.53920 0.10227 0.91081 1.00000
  H2 H 0.07984 0.76634 0.74260 1.00000
  H3 H 0.66807 0.71755 0.76885 1.00000
  H4 H 0.46080 0.89773 0.08919 1.00000
  H5 H 0.33193 0.28245 0.23115 1.00000
  H6 H 0.92016 0.23366 0.25740 1.00000
  H7 H 0.92038 0.82446 0.26536 1.00000
  H8 H 0.07962 0.17554 0.73464 1.00000
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