Cs5Au(BrO)2

Alexandria ALEX

Alex-ID: agm034755325 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Cs5Au(BrO)2

Alex-ID

agm034755325

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

727.34

Å³

晶胞参数 a

6.0619

晶胞参数 b

7.9753

晶胞参数 c

15.0446

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs5Au(BrO)2

10.00 · 50.0%

2.00 · 10.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4560

eV/atom

校正后总能量

-70.7643

原始总能量

-67.9551

电子结构

间接带隙

1.3943

直接带隙

1.3943

费米能级态密度

-0.0008

总磁矩

-0.0006

μB

其他信息

原型 ID

AB2C2D5_19_spg55

分解产物

Cs5Au(BrO)2

计算时间

2025-01-28 13:49:10

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: agm034755325).

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 agm034755325
data_agm034755325
_cell_length_a     6.06190
_cell_length_b     7.97533
_cell_length_c     15.04458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       727.34040
_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 0.00000 0.67396 0.39990 1.00000
  Cs2 Cs 0.00000 0.82604 0.89990 1.00000
  Cs3 Cs 0.50000 0.36643 0.26988 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.00000 0.32604 0.60010 1.00000
  Cs6 Cs 0.00000 0.17396 0.10010 1.00000
  Cs7 Cs 0.50000 0.13357 0.76988 1.00000
  Cs8 Cs 0.50000 0.63357 0.73012 1.00000
  Cs9 Cs 0.50000 0.86643 0.23012 1.00000
  Cs10 Cs 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.37443 0.85091 1.00000
  Br2 Br 0.00000 0.62557 0.14909 1.00000
  Br3 Br 0.00000 0.87443 0.64909 1.00000
  Br4 Br 0.00000 0.12557 0.35091 1.00000
  O1 O 0.50000 0.33746 0.60567 1.00000
  O2 O 0.50000 0.16254 0.10567 1.00000
  O3 O 0.50000 0.83746 0.89433 1.00000
  O4 O 0.50000 0.66254 0.39433 1.00000

获取直接链接