Ga6Sn3Br14

Alexandria ALEX

Alex-ID: agm008440720 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ga6Sn3Br14

Alex-ID

agm008440720

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

940.85

Å³

晶胞参数 a

8.1018

晶胞参数 b

13.5545

晶胞参数 c

11.9180

α 角

116.87

β 角

78.21

γ 角

126.02

组成

元素组成（原子分数）

组成信息

化学式

Ga6Sn3Br14

6.00 · 26.1%

3.00 · 13.0%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0470

eV/atom

形成能

-0.6566

eV/atom

校正后总能量

-68.7063

原始总能量

-68.7063

电子结构

间接带隙

2.0829

直接带隙

2.0944

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B6C14_51_spg1

分解产物

Ga2SnBr6 Ga Sn

计算时间

2024-03-21 03:16:50

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: agm008440720).

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 agm008440720
data_agm008440720
_cell_length_a     8.10184
_cell_length_b     13.55446
_cell_length_c     11.91800
_cell_angle_alpha  116.87432
_cell_angle_beta   78.20783
_cell_angle_gamma  126.01689
_cell_volume       940.84528
_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
  Ga1 Ga 0.33883 0.54910 0.75800 1.00000
  Ga2 Ga 0.33344 0.16641 0.86727 1.00000
  Ga3 Ga 0.37753 0.18566 0.37261 1.00000
  Ga4 Ga 0.60239 0.92578 0.80347 1.00000
  Ga5 Ga 0.87223 0.47885 0.27257 1.00000
  Ga6 Ga 0.78415 0.88246 0.03068 1.00000
  Sn1 Sn 0.52101 0.95667 0.05189 1.00000
  Sn2 Sn 0.45006 0.55900 0.21957 1.00000
  Sn3 Sn 0.08604 0.26005 0.68889 1.00000
  Br1 Br 0.16594 0.03433 0.05715 1.00000
  Br2 Br 0.94101 0.98078 0.71318 1.00000
  Br3 Br 0.90761 0.30766 0.23993 1.00000
  Br4 Br 0.75612 0.79599 0.20042 1.00000
  Br5 Br 0.38811 0.68269 0.63636 1.00000
  Br6 Br 0.72672 0.44264 0.09166 1.00000
  Br7 Br 0.22928 0.68610 0.95838 1.00000
  Br8 Br 0.20658 0.68309 0.32542 1.00000
  Br9 Br 0.72526 0.67979 0.83227 1.00000
  Br10 Br 0.53394 0.02937 0.70823 1.00000
  Br11 Br 0.65425 0.49460 0.43435 1.00000
  Br12 Br 0.43888 0.26859 0.64323 1.00000
  Br13 Br 0.03862 0.19994 0.43988 1.00000
  Br14 Br 0.26494 0.41710 0.98792 1.00000

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