ZnAs2S2(OF3)4

Alexandria ALEX

Alex-ID: agm010757883 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZnAs2S2(OF3)4

Alex-ID

agm010757883

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

334.42

Å³

晶胞参数 a

5.0398

晶胞参数 b

7.7656

晶胞参数 c

8.6382

α 角

88.82

β 角

91.94

γ 角

98.16

组成

元素组成（原子分数）

组成信息

化学式

ZnAs2S2(OF3)4

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0470

eV/atom

形成能

-2.2902

eV/atom

校正后总能量

-103.8062

原始总能量

-99.6701

电子结构

间接带隙

3.4349

直接带隙

3.5518

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E12_19_spg2

分解产物

S(OF)2 AsF3 ZnF2

计算时间

2025-01-03 05:36:43

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: agm010757883).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010757883
data_agm010757883
_cell_length_a     5.03977
_cell_length_b     7.76556
_cell_length_c     8.63817
_cell_angle_alpha  88.82101
_cell_angle_beta   91.93611
_cell_angle_gamma  98.15613
_cell_volume       334.41547
_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 0.50000 0.50000 0.50000 1.00000
  As1 As 0.05817 0.74350 0.73482 1.00000
  As2 As 0.94183 0.25650 0.26518 1.00000
  S1 S 0.49795 0.20343 0.78199 1.00000
  S2 S 0.50205 0.79657 0.21801 1.00000
  O1 O 0.40627 0.69554 0.35695 1.00000
  O2 O 0.59373 0.30446 0.64305 1.00000
  O3 O 0.24875 0.23704 0.84221 1.00000
  O4 O 0.75125 0.76296 0.15779 1.00000
  F1 F 0.88794 0.56987 0.83988 1.00000
  F2 F 0.11206 0.43013 0.16012 1.00000
  F3 F 0.13800 0.33786 0.43938 1.00000
  F4 F 0.86200 0.66214 0.56062 1.00000
  F5 F 0.82002 0.87856 0.77178 1.00000
  F6 F 0.17998 0.12144 0.22822 1.00000
  F7 F 0.76663 0.09511 0.38443 1.00000
  F8 F 0.23337 0.90489 0.61557 1.00000
  F9 F 0.29926 0.59908 0.68266 1.00000
  F10 F 0.70074 0.40092 0.31734 1.00000
  F11 F 0.73670 0.18698 0.10440 1.00000
  F12 F 0.26330 0.81302 0.89560 1.00000

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