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Cs7(AuF)2

Alexandria ALEX

Alex-ID: agm005571069 · 空间群: Imm2 (#44)

基础信息

化学式
Cs7(AuF)2
Alex-ID
agm005571069
元素数
3
位点数
11
空间群
Imm2 (#44)
晶系
orthorhombic
体积
624.03
ų
晶胞参数 a
4.4956
Å
晶胞参数 b
12.4807
Å
晶胞参数 c
12.9495
Å
α 角
118.81
°
β 角
100.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs7(AuF)2
Cs
7.00 · 63.6%
Au
2.00 · 18.2%
F
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0667
eV/atom
形成能
-1.1097
eV/atom
校正后总能量
-27.5979
eV
原始总能量
-27.5979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
6.2055
总磁矩
0.0088
μB

其他信息

原型 ID

A2B2C7_238_spg44

分解产物

Cs6Au Cs2Au CsF

计算时间

2023-06-06 12:06:38.953945

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: agm005571069).

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 agm005571069
data_agm005571069
_cell_length_a     4.49561
_cell_length_b     12.48070
_cell_length_c     12.94951
_cell_angle_alpha  118.80946
_cell_angle_beta   99.99617
_cell_angle_gamma  90.00000
_cell_volume       624.02861
_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 0.17895 0.12863 0.35790 1.00000
  Cs2 Cs 0.11547 0.35874 0.23094 1.00000
  Cs3 Cs 0.50000 0.99369 1.00000 1.00000
  Cs4 Cs 0.40404 0.50901 0.80807 1.00000
  Cs5 Cs 0.59596 0.70094 0.19193 1.00000
  Cs6 Cs 0.82105 0.77073 0.64210 1.00000
  Cs7 Cs 0.88453 0.12780 0.76906 1.00000
  Au1 Au 0.00000 0.76786 1.00000 1.00000
  Au2 Au 0.50000 0.35721 1.00000 1.00000
  F1 F 0.37652 0.94615 0.75303 1.00000
  F2 F 0.62348 0.19312 0.24697 1.00000
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