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Sr2Zn2F7

Alexandria ALEX

Alex-ID: agm003322650 · 空间群: C2/m (#12)

基础信息

化学式
Sr2Zn2F7
Alex-ID
agm003322650
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
194.57
ų
晶胞参数 a
6.0085
Å
晶胞参数 b
5.4446
Å
晶胞参数 c
6.0114
Å
α 角
85.29
°
β 角
85.24
°
γ 角
94.59
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Zn2F7
Sr
2.00 · 18.2%
Zn
2.00 · 18.2%
F
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.2296
eV/atom
形成能
-3.1617
eV/atom
校正后总能量
-50.6580
eV
原始总能量
-50.6580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.8743
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_124_spg12

分解产物

SrZn2F6 Zn SrF2

计算时间

2022-01-22 09:09:52.792250

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: agm003322650).

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 agm003322650
data_agm003322650
_cell_length_a     6.00851
_cell_length_b     5.44456
_cell_length_c     6.01140
_cell_angle_alpha  85.29460
_cell_angle_beta   85.24471
_cell_angle_gamma  94.59359
_cell_volume       194.56853
_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
  Sr1 Sr 0.72438 0.49967 0.72457 1.00000
  Sr2 Sr 0.27562 0.50033 0.27543 1.00000
  Zn1 Zn 0.75867 0.04235 0.24224 1.00000
  Zn2 Zn 0.24133 0.95765 0.75776 1.00000
  F1 F 0.91818 0.26880 0.43745 1.00000
  F2 F 0.43706 0.73112 0.91755 1.00000
  F3 F 0.08182 0.73120 0.56255 1.00000
  F4 F 0.56294 0.26888 0.08245 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
  F6 F 0.58427 0.75315 0.41563 1.00000
  F7 F 0.41573 0.24685 0.58437 1.00000
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