ZnSnBr4

Alexandria ALEX

Alex-ID: agm005754775 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

ZnSnBr4

Alex-ID

agm005754775

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

814.82

Å³

晶胞参数 a

6.8432

晶胞参数 b

6.4291

晶胞参数 c

18.5265

α 角

88.53

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ZnSnBr4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0677

eV/atom

形成能

-0.7570

eV/atom

校正后总能量

-66.0571

原始总能量

-66.0571

电子结构

间接带隙

2.5762

直接带隙

2.6358

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_21_spg14

分解产物

SnBr2 ZnBr2

计算时间

2023-07-31 18:02:12.553474

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: agm005754775).

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 agm005754775
data_agm005754775
_cell_length_a     6.84317
_cell_length_b     6.42914
_cell_length_c     18.52654
_cell_angle_alpha  88.53455
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       814.82175
_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 0.50184 0.24135 0.88258 1.00000
  Zn2 Zn 0.00184 0.75865 0.61742 1.00000
  Zn3 Zn 0.49816 0.75865 0.11742 1.00000
  Zn4 Zn 0.99816 0.24135 0.38258 1.00000
  Sn1 Sn 0.01804 0.73658 0.83842 1.00000
  Sn2 Sn 0.51804 0.26342 0.66158 1.00000
  Sn3 Sn 0.98196 0.26342 0.16158 1.00000
  Sn4 Sn 0.48196 0.73658 0.33842 1.00000
  Br1 Br 0.75645 0.04400 0.93854 1.00000
  Br2 Br 0.25645 0.95600 0.56146 1.00000
  Br3 Br 0.24355 0.95600 0.06146 1.00000
  Br4 Br 0.74355 0.04400 0.43854 1.00000
  Br5 Br 0.25241 0.46065 0.93459 1.00000
  Br6 Br 0.75241 0.53935 0.56541 1.00000
  Br7 Br 0.74759 0.53935 0.06541 1.00000
  Br8 Br 0.24759 0.46065 0.43459 1.00000
  Br9 Br 0.65444 0.48120 0.78874 1.00000
  Br10 Br 0.15444 0.51880 0.71126 1.00000
  Br11 Br 0.34556 0.51880 0.21126 1.00000
  Br12 Br 0.84556 0.48120 0.28874 1.00000
  Br13 Br 0.33646 0.00620 0.79576 1.00000
  Br14 Br 0.83646 0.99380 0.70424 1.00000
  Br15 Br 0.66354 0.99380 0.20424 1.00000
  Br16 Br 0.16354 0.00620 0.29576 1.00000

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