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K2UBSe5

Alexandria ALEX

Alex-ID: agm005155773 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2UBSe5
Alex-ID
agm005155773
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
552.46
ų
晶胞参数 a
4.0443
Å
晶胞参数 b
9.8225
Å
晶胞参数 c
14.2114
Å
α 角
90.07
°
β 角
90.00
°
γ 角
101.88
°

组成

元素组成(原子分数)
组成信息
化学式
K2UBSe5
K
4.00 · 22.2%
U
2.00 · 11.1%
B
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1299
eV/atom
形成能
-0.8162
eV/atom
校正后总能量
-89.9373
eV
原始总能量
-89.9373
eV

电子结构

间接带隙
0.0469
eV
直接带隙
0.0515
eV
费米能级态密度
10.4250
总磁矩
1.9892
μB

其他信息

原型 ID

ABC2D5_218_spg36

分解产物

K(USe3)2 K3USe4 K2B2Se7 K4(BSe)9

计算时间

2023-01-21 05:26:52.328746

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: agm005155773).

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 agm005155773
data_agm005155773
_cell_length_a     4.04430
_cell_length_b     9.82255
_cell_length_c     14.21142
_cell_angle_alpha  90.06881
_cell_angle_beta   90.00201
_cell_angle_gamma  101.88095
_cell_volume       552.45894
_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 0.88814 0.77627 0.84160 1.00000
  K2 K 0.12526 0.25052 0.68352 1.00000
  K3 K 0.11199 0.22399 0.34142 1.00000
  K4 K 0.87449 0.74898 0.18417 1.00000
  U1 U 0.80874 0.61751 0.53340 1.00000
  U2 U 0.19128 0.38255 0.03305 1.00000
  B1 B 0.57861 0.15716 0.90532 1.00000
  B2 B 0.42156 0.84297 0.40607 1.00000
  Se1 Se 0.32557 0.65115 0.01049 1.00000
  Se2 Se 0.68397 0.36797 0.88995 1.00000
  Se3 Se 0.51845 0.03688 0.79611 1.00000
  Se4 Se 0.31166 0.62334 0.66563 1.00000
  Se5 Se 0.94822 0.89651 0.49765 1.00000
  Se6 Se 0.67446 0.34890 0.51028 1.00000
  Se7 Se 0.31607 0.63213 0.39028 1.00000
  Se8 Se 0.48150 0.96301 0.29693 1.00000
  Se9 Se 0.68827 0.37651 0.16523 1.00000
  Se10 Se 0.05177 0.10365 0.99684 1.00000
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