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CsY2ReO8

Alexandria ALEX

Alex-ID: agm004900007 · 空间群: Cmmm (#65)

基础信息

化学式
CsY2ReO8
Alex-ID
agm004900007
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
193.46
ų
晶胞参数 a
4.9716
Å
晶胞参数 b
4.9723
Å
晶胞参数 c
7.8272
Å
α 角
89.48
°
β 角
89.43
°
γ 角
90.72
°

组成

元素组成(原子分数)
组成信息
化学式
CsY2ReO8
Cs
1.00 · 8.3%
Y
2.00 · 16.7%
Re
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2333
eV/atom
形成能
-2.6605
eV/atom
校正后总能量
-97.8217
eV
原始总能量
-92.2034
eV

电子结构

间接带隙
1.3952
eV
直接带隙
1.6400
eV
费米能级态密度
-0.0005
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

YO2 CsReO4

计算时间

2023-01-07 09:02:22.222954

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: agm004900007).

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 agm004900007
data_agm004900007
_cell_length_a     4.97162
_cell_length_b     4.97227
_cell_length_c     7.82722
_cell_angle_alpha  89.47778
_cell_angle_beta   89.43195
_cell_angle_gamma  90.72165
_cell_volume       193.45757
_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 0.00000 0.50000 1.00000
  Y1 Y 0.49695 0.49679 0.78483 1.00000
  Y2 Y 0.50305 0.50321 0.21517 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18040 0.80753 0.17090 1.00000
  O2 O 0.71951 0.71954 0.99571 1.00000
  O3 O 0.80740 0.18048 0.17103 1.00000
  O4 O 0.81960 0.19247 0.82910 1.00000
  O5 O 0.28049 0.28046 0.00429 1.00000
  O6 O 0.19260 0.81952 0.82897 1.00000
  O7 O 0.60813 0.60810 0.49891 1.00000
  O8 O 0.39187 0.39190 0.50109 1.00000
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