导航

HEAS Data Platform · 材料科学计算数据库

ZnFe2F6

Alexandria ALEX

Alex-ID: agm097527079 · 空间群: Pmm2 (#25)

基础信息

化学式
ZnFe2F6
Alex-ID
agm097527079
元素数
3
位点数
9
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
119.59
ų
晶胞参数 a
3.3280
Å
晶胞参数 b
3.9266
Å
晶胞参数 c
9.1512
Å
α 角
89.97
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
ZnFe2F6
Zn
1.00 · 11.1%
Fe
2.00 · 22.2%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0898
eV/atom
形成能
-2.6056
eV/atom
校正后总能量
-50.1769
eV
原始总能量
-44.7109
eV

电子结构

间接带隙
2.0742
eV
直接带隙
2.1632
eV
费米能级态密度
0.0000
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C6_1686_spg25

分解产物

FeF2 ZnF2

计算时间

2025-04-06 22:00:02

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: agm097527079).

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 agm097527079
data_agm097527079
_cell_length_a     3.32798
_cell_length_b     3.92664
_cell_length_c     9.15119
_cell_angle_alpha  89.96931
_cell_angle_beta   90.00183
_cell_angle_gamma  90.00725
_cell_volume       119.58581
_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
  Zn1 Zn 0.66668 0.64095 0.80585 1.00000
  Fe1 Fe 0.16670 0.92876 0.13954 1.00000
  Fe2 Fe 0.16670 0.92738 0.47163 1.00000
  F1 F 0.66667 0.91357 0.98493 1.00000
  F2 F 0.16664 0.42641 0.47492 1.00000
  F3 F 0.66671 0.91210 0.62616 1.00000
  F4 F 0.66667 0.92764 0.30548 1.00000
  F5 F 0.16665 0.39540 0.80560 1.00000
  F6 F 0.16659 0.42777 0.13590 1.00000
获取直接链接