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Cs2YF5

Alexandria ALEX

Alex-ID: agm013022845 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Cs2YF5
Alex-ID
agm013022845
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
375.06
ų
晶胞参数 a
8.1222
Å
晶胞参数 b
8.1222
Å
晶胞参数 c
8.5643
Å
α 角
61.35
°
β 角
118.65
°
γ 角
128.34
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2YF5
Cs
4.00 · 25.0%
Y
2.00 · 12.5%
F
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0113
eV/atom
形成能
-3.7392
eV/atom
校正后总能量
-90.3848
eV
原始总能量
-90.3848
eV

电子结构

间接带隙
6.1768
eV
直接带隙
6.1897
eV
费米能级态密度
0.0000
总磁矩
0.4123
μB

其他信息

原型 ID

AB2C5_212_spg9

分解产物

Cs3YF6 CsY2F7

计算时间

2024-12-17 21:55:45

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: agm013022845).

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 agm013022845
data_agm013022845
_cell_length_a     8.12222
_cell_length_b     8.12222
_cell_length_c     8.56430
_cell_angle_alpha  61.34979
_cell_angle_beta   118.65021
_cell_angle_gamma  128.33576
_cell_volume       375.06137
_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 0.64821 0.32343 0.98155 1.00000
  Cs2 Cs 0.32343 0.64821 0.51845 1.00000
  Cs3 Cs 0.67657 0.35179 0.48155 1.00000
  Cs4 Cs 0.35179 0.67657 0.01845 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  F1 F 0.25816 0.92174 0.12512 1.00000
  F2 F 0.33278 0.23254 0.61624 1.00000
  F3 F 0.76746 0.66722 0.11624 1.00000
  F4 F 0.92174 0.25816 0.37488 1.00000
  F5 F 0.07826 0.74184 0.62512 1.00000
  F6 F 0.89734 0.89734 0.75000 1.00000
  F7 F 0.23254 0.33278 0.88376 1.00000
  F8 F 0.66722 0.76746 0.38376 1.00000
  F9 F 0.74184 0.07826 0.87488 1.00000
  F10 F 0.10266 0.10266 0.25000 1.00000
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