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ZrAgF5

Alexandria ALEX

Alex-ID: agm003758917 · 空间群: C2/c (#15)

基础信息

化学式
ZrAgF5
Alex-ID
agm003758917
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
259.06
ų
晶胞参数 a
5.9189
Å
晶胞参数 b
5.9189
Å
晶胞参数 c
8.4417
Å
α 角
71.00
°
β 角
71.00
°
γ 角
73.46
°

组成

元素组成(原子分数)
组成信息
化学式
ZrAgF5
Zr
2.00 · 14.3%
Ag
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0152
eV/atom
形成能
-3.2239
eV/atom
校正后总能量
-82.1396
eV
原始总能量
-82.1396
eV

电子结构

间接带隙
3.0146
eV
直接带隙
3.0146
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_401_spg71

分解产物

ZrAg2F6 ZrF4

计算时间

2022-04-19 17:55:55.468390

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: agm003758917).

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 agm003758917
data_agm003758917
_cell_length_a     5.91888
_cell_length_b     5.91888
_cell_length_c     8.44165
_cell_angle_alpha  70.99939
_cell_angle_beta   70.99939
_cell_angle_gamma  73.46067
_cell_volume       259.05505
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50178 0.49822 0.25000 1.00000
  Ag2 Ag 0.49822 0.50178 0.75000 1.00000
  F1 F 0.78989 0.74854 0.10777 1.00000
  F2 F 0.26853 0.69968 0.50288 1.00000
  F3 F 0.74854 0.78989 0.60777 1.00000
  F4 F 0.99471 0.00529 0.25000 1.00000
  F5 F 0.30032 0.73147 0.99712 1.00000
  F6 F 0.69968 0.26853 0.00288 1.00000
  F7 F 0.00529 0.99471 0.75000 1.00000
  F8 F 0.25146 0.21011 0.39223 1.00000
  F9 F 0.73147 0.30032 0.49712 1.00000
  F10 F 0.21011 0.25146 0.89223 1.00000
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