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Cs2KUBr6

Alexandria ALEX

Alex-ID: agm017158465 · 空间群: P2_1/c (#14)

基础信息

化学式
Cs2KUBr6
Alex-ID
agm017158465
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
869.98
ų
晶胞参数 a
8.3300
Å
晶胞参数 b
8.7095
Å
晶胞参数 c
14.6108
Å
α 角
90.00
°
β 角
124.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2KUBr6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
U
2.00 · 10.0%
Br
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.6219
eV/atom
校正后总能量
-80.7195
eV
原始总能量
-80.7195
eV

电子结构

间接带隙
0.6028
eV
直接带隙
0.6101
eV
费米能级态密度
-0.5843
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D6_3_spg59

分解产物

Cs2UBr6 Cs3UBr6 KBr UBr

计算时间

2024-12-28 03:42:26

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: agm017158465).

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 agm017158465
data_agm017158465
_cell_length_a     8.32996
_cell_length_b     8.70951
_cell_length_c     14.61076
_cell_angle_alpha  90.00000
_cell_angle_beta   124.84208
_cell_angle_gamma  90.00000
_cell_volume       869.98124
_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
  Cs1 Cs 0.73123 0.93614 0.25005 1.00000
  Cs2 Cs 0.73123 0.56386 0.75005 1.00000
  Cs3 Cs 0.26877 0.06386 0.74995 1.00000
  Cs4 Cs 0.26877 0.43614 0.24995 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.25879 0.68709 0.04297 1.00000
  Br2 Br 0.25879 0.81291 0.54297 1.00000
  Br3 Br 0.74121 0.31291 0.95703 1.00000
  Br4 Br 0.74121 0.18709 0.45703 1.00000
  Br5 Br 0.63653 0.72080 0.45332 1.00000
  Br6 Br 0.63653 0.77920 0.95332 1.00000
  Br7 Br 0.36347 0.27920 0.54668 1.00000
  Br8 Br 0.36347 0.22080 0.04668 1.00000
  Br9 Br 0.82124 0.52353 0.23497 1.00000
  Br10 Br 0.82124 0.97647 0.73497 1.00000
  Br11 Br 0.17876 0.47647 0.76503 1.00000
  Br12 Br 0.17876 0.02353 0.26503 1.00000
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