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Cs3IClF

Alexandria ALEX

Alex-ID: agm005023944 · 空间群: C2/m (#12)

基础信息

化学式
Cs3IClF
Alex-ID
agm005023944
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
544.57
ų
晶胞参数 a
5.7695
Å
晶胞参数 b
10.1550
Å
晶胞参数 c
9.9429
Å
α 角
102.31
°
β 角
90.00
°
γ 角
106.50
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3IClF
Cs
6.00 · 50.0%
I
2.00 · 16.7%
Cl
2.00 · 16.7%
F
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0490
eV/atom
形成能
-2.1800
eV/atom
校正后总能量
-39.7473
eV
原始总能量
-39.7473
eV

电子结构

间接带隙
4.0667
eV
直接带隙
4.0667
eV
费米能级态密度
0.0000
总磁矩
0.2374
μB

其他信息

原型 ID

ABCD3_486_spg12

分解产物

CsCl CsI CsF

计算时间

2022-07-25 16:04:41.932072

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: agm005023944).

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 agm005023944
data_agm005023944
_cell_length_a     5.76950
_cell_length_b     10.15497
_cell_length_c     9.94294
_cell_angle_alpha  102.30575
_cell_angle_beta   90.00000
_cell_angle_gamma  106.50343
_cell_volume       544.57442
_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 0.85473 0.70945 0.21183 1.00000
  Cs2 Cs 0.84086 0.68173 0.66529 1.00000
  Cs3 Cs 0.50418 0.00837 0.27570 1.00000
  Cs4 Cs 0.15914 0.31827 0.33471 1.00000
  Cs5 Cs 0.49582 0.99163 0.72430 1.00000
  Cs6 Cs 0.14527 0.29055 0.78817 1.00000
  I1 I 0.34842 0.69683 0.93890 1.00000
  I2 I 0.65158 0.30317 0.06110 1.00000
  Cl1 Cl 0.65094 0.30187 0.56361 1.00000
  Cl2 Cl 0.34906 0.69813 0.43639 1.00000
  F1 F 0.00684 0.01369 0.27957 1.00000
  F2 F 0.99316 0.98631 0.72043 1.00000
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