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CdReBrO4

Alexandria ALEX

Alex-ID: agm005046641 · 空间群: C2/m (#12)

基础信息

化学式
CdReBrO4
Alex-ID
agm005046641
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
322.31
ų
晶胞参数 a
6.1555
Å
晶胞参数 b
6.1555
Å
晶胞参数 c
10.1440
Å
α 角
66.75
°
β 角
66.75
°
γ 角
75.36
°

组成

元素组成(原子分数)
组成信息
化学式
CdReBrO4
Cd
2.00 · 14.3%
Re
2.00 · 14.3%
Br
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0087
eV/atom
形成能
-1.8050
eV/atom
校正后总能量
-95.0252
eV
原始总能量
-89.4069
eV

电子结构

间接带隙
2.5831
eV
直接带隙
2.5847
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_542_spg12

分解产物

Cd(ReO4)2 CdBr2

计算时间

2022-08-01 05:52:22.676329

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: agm005046641).

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 agm005046641
data_agm005046641
_cell_length_a     6.15551
_cell_length_b     6.15551
_cell_length_c     10.14399
_cell_angle_alpha  66.74689
_cell_angle_beta   66.74689
_cell_angle_gamma  75.35955
_cell_volume       322.30794
_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
  Cd1 Cd 0.16202 0.16202 0.79907 1.00000
  Cd2 Cd 0.83798 0.83798 0.20093 1.00000
  Re1 Re 0.63486 0.63486 0.65856 1.00000
  Re2 Re 0.36514 0.36514 0.34144 1.00000
  Br1 Br 0.15407 0.15407 0.06678 1.00000
  Br2 Br 0.84593 0.84593 0.93322 1.00000
  O1 O 0.22822 0.22822 0.53733 1.00000
  O2 O 0.77178 0.77178 0.46267 1.00000
  O3 O 0.14576 0.52389 0.25860 1.00000
  O4 O 0.55777 0.55777 0.31392 1.00000
  O5 O 0.47611 0.85424 0.74140 1.00000
  O6 O 0.52389 0.14576 0.25860 1.00000
  O7 O 0.44223 0.44223 0.68608 1.00000
  O8 O 0.85424 0.47611 0.74140 1.00000
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