Cs2UH4(BrO)4

Alexandria ALEX

Alex-ID: agm006302452 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs2UH4(BrO)4

Alex-ID

agm006302452

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

384.77

Å³

晶胞参数 a

7.4302

晶胞参数 b

7.5072

晶胞参数 c

8.0325

α 角

90.86

β 角

98.76

γ 角

119.13

组成

元素组成（原子分数）

组成信息

化学式

Cs2UH4(BrO)4

2.00 · 13.3%

1.00 · 6.7%

4.00 · 26.7%

能量与稳定性

凸包上方能量

0.0205

eV/atom

形成能

-1.8746

eV/atom

校正后总能量

-80.6036

原始总能量

-77.7944

电子结构

间接带隙

1.9733

直接带隙

1.9736

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4E4_7_spg2

分解产物

Cs2U(Br2O)2 H2O

计算时间

2025-01-26 03:18:59

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: agm006302452).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006302452
data_agm006302452
_cell_length_a     7.43022
_cell_length_b     7.50724
_cell_length_c     8.03253
_cell_angle_alpha  90.86143
_cell_angle_beta   98.75812
_cell_angle_gamma  119.12726
_cell_volume       384.76536
_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 0.07886 0.23065 0.24533 1.00000
  Cs2 Cs 0.92114 0.76935 0.75467 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  H1 H 0.61752 0.76847 0.09310 1.00000
  H2 H 0.38248 0.23153 0.90690 1.00000
  H3 H 0.74369 0.66338 0.16261 1.00000
  H4 H 0.25631 0.33662 0.83739 1.00000
  Br1 Br 0.68086 0.20537 0.83198 1.00000
  Br2 Br 0.31914 0.79463 0.16802 1.00000
  Br3 Br 0.32578 0.62124 0.64229 1.00000
  Br4 Br 0.67422 0.37876 0.35771 1.00000
  O1 O 0.74905 0.76820 0.08922 1.00000
  O2 O 0.25095 0.23180 0.91078 1.00000
  O3 O 0.26541 0.01490 0.51020 1.00000
  O4 O 0.73459 0.98510 0.48980 1.00000

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