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CsBe(IO4)2

Alexandria ALEX

Alex-ID: agm004875207 · 空间群: C2/m (#12)

基础信息

化学式
CsBe(IO4)2
Alex-ID
agm004875207
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
240.20
ų
晶胞参数 a
5.4653
Å
晶胞参数 b
6.6332
Å
晶胞参数 c
7.9389
Å
α 角
70.74
°
β 角
69.87
°
γ 角
65.67
°

组成

元素组成(原子分数)
组成信息
化学式
CsBe(IO4)2
Cs
1.00 · 8.3%
Be
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.3242
eV/atom
形成能
-1.0796
eV/atom
校正后总能量
-60.3035
eV
原始总能量
-54.6851
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.8244
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_338_spg12

分解产物

Cs2I4O11 CsO12 BeO I2O5

计算时间

2022-08-10 11:59:23.187066

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: agm004875207).

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 agm004875207
data_agm004875207
_cell_length_a     5.46531
_cell_length_b     6.63324
_cell_length_c     7.93887
_cell_angle_alpha  70.73963
_cell_angle_beta   69.86628
_cell_angle_gamma  65.67172
_cell_volume       240.20073
_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 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  I1 I 0.32290 0.22060 0.13359 1.00000
  I2 I 0.67710 0.77940 0.86641 1.00000
  O1 O 0.83928 0.64998 0.67145 1.00000
  O2 O 0.67997 0.56330 0.07677 1.00000
  O3 O 0.16072 0.35002 0.32855 1.00000
  O4 O 0.32003 0.43670 0.92323 1.00000
  O5 O 0.69020 0.05042 0.16132 1.00000
  O6 O 0.30980 0.94958 0.83868 1.00000
  O7 O 0.09806 0.05042 0.16132 1.00000
  O8 O 0.90194 0.94958 0.83868 1.00000
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