Ac6Si2IBr3

Alexandria ALEX

Alex-ID: agm004596366 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac6Si2IBr3

Alex-ID

agm004596366

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

415.27

Å³

晶胞参数 a

4.6147

晶胞参数 b

9.2179

晶胞参数 c

10.2093

α 角

100.71

β 角

103.06

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac6Si2IBr3

6.00 · 50.0%

2.00 · 16.7%

1.00 · 8.3%

3.00 · 25.0%

能量与稳定性

凸包上方能量

0.1100

eV/atom

形成能

-1.0247

eV/atom

校正后总能量

-54.3620

原始总能量

-54.3620

电子结构

间接带隙

0.0000

直接带隙

0.0301

费米能级态密度

6.4280

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_305_spg12

分解产物

Ac3SiBr3 Ac2SiI Ac

计算时间

2022-07-02 07:19:12.738217

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: agm004596366).

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 agm004596366
data_agm004596366
_cell_length_a     4.61468
_cell_length_b     9.21790
_cell_length_c     10.20931
_cell_angle_alpha  100.70991
_cell_angle_beta   103.06189
_cell_angle_gamma  90.00000
_cell_volume       415.27406
_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
  Ac1 Ac 0.32867 0.88233 0.65735 1.00000
  Ac2 Ac 0.67395 0.56682 0.34790 1.00000
  Ac3 Ac 0.67133 0.11767 0.34265 1.00000
  Ac4 Ac 0.01230 0.26466 0.02461 1.00000
  Ac5 Ac 0.98770 0.73534 0.97539 1.00000
  Ac6 Ac 0.32605 0.43318 0.65210 1.00000
  Si1 Si 0.83257 0.66416 0.66515 1.00000
  Si2 Si 0.16743 0.33584 0.33485 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83561 0.16313 0.67121 1.00000
  Br3 Br 0.16439 0.83687 0.32879 1.00000

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