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Ac8Ga3SiI4

Alexandria ALEX

Alex-ID: agm004717023 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ac8Ga3SiI4
Alex-ID
agm004717023
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
608.36
ų
晶胞参数 a
9.3938
Å
晶胞参数 b
9.6340
Å
晶胞参数 c
9.3928
Å
α 角
119.18
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac8Ga3SiI4
Ac
8.00 · 50.0%
Ga
3.00 · 18.8%
Si
1.00 · 6.3%
I
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0557
eV/atom
形成能
-0.7951
eV/atom
校正后总能量
-66.3003
eV
原始总能量
-66.3002
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
10.5117
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Ac5Ga3 Ac3GaI3 AcGa Ac3SiI3

计算时间

2023-02-05 09:58:05.637869

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: agm004717023).

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 agm004717023
data_agm004717023
_cell_length_a     9.39381
_cell_length_b     9.63400
_cell_length_c     9.39278
_cell_angle_alpha  119.18220
_cell_angle_beta   120.00364
_cell_angle_gamma  90.00000
_cell_volume       608.36387
_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 0.23446 0.70623 0.97203 1.00000
  Ac2 Ac 0.23447 0.70622 0.46894 1.00000
  Ac3 Ac 0.26398 0.29217 0.52797 1.00000
  Ac4 Ac 0.73757 0.70623 0.97203 1.00000
  Ac5 Ac 0.26243 0.29377 0.02797 1.00000
  Ac6 Ac 0.73602 0.70783 0.47203 1.00000
  Ac7 Ac 0.76553 0.29378 0.53106 1.00000
  Ac8 Ac 0.76554 0.29377 0.02797 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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