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Ag2Cl2F

Alexandria ALEX

Alex-ID: agm078269986 · 空间群: P-1 (#2)

基础信息

化学式
Ag2Cl2F
Alex-ID
agm078269986
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
259.84
ų
晶胞参数 a
5.8726
Å
晶胞参数 b
6.4898
Å
晶胞参数 c
7.0412
Å
α 角
86.62
°
β 角
76.95
°
γ 角
84.05
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2Cl2F
Ag
4.00 · 40.0%
Cl
4.00 · 40.0%
F
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0093
eV/atom
形成能
-0.9531
eV/atom
校正后总能量
-28.7924
eV
原始总能量
-28.7924
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0695
eV
费米能级态密度
5.0568
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_445_spg2

分解产物

Ag3(ClF)2 AgClF Ag3Cl4

计算时间

2025-01-09 13:11:16

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: agm078269986).

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 agm078269986
data_agm078269986
_cell_length_a     5.87262
_cell_length_b     6.48983
_cell_length_c     7.04124
_cell_angle_alpha  86.61744
_cell_angle_beta   76.94744
_cell_angle_gamma  84.05026
_cell_volume       259.84078
_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
  Ag1 Ag 0.88881 0.08764 0.77201 1.00000
  Ag2 Ag 0.11119 0.91236 0.22799 1.00000
  Ag3 Ag 0.44492 0.74217 0.59988 1.00000
  Ag4 Ag 0.55508 0.25783 0.40012 1.00000
  Cl1 Cl 0.10932 0.77171 0.90205 1.00000
  Cl2 Cl 0.89068 0.22829 0.09795 1.00000
  Cl3 Cl 0.34921 0.58533 0.29250 1.00000
  Cl4 Cl 0.65079 0.41467 0.70750 1.00000
  F1 F 0.24903 0.03700 0.47282 1.00000
  F2 F 0.75097 0.96300 0.52718 1.00000
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