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GaAuI4

Alexandria ALEX

Alex-ID: agm005757803 · 空间群: C222_1 (#20)

基础信息

化学式
GaAuI4
Alex-ID
agm005757803
元素数
3
位点数
12
空间群
C222_1 (#20)
晶系
orthorhombic
体积
601.63
ų
晶胞参数 a
7.7314
Å
晶胞参数 b
7.7314
Å
晶胞参数 c
10.1007
Å
α 角
90.00
°
β 角
90.00
°
γ 角
85.19
°

组成

元素组成(原子分数)
组成信息
化学式
GaAuI4
Ga
2.00 · 16.7%
Au
2.00 · 16.7%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-0.3382
eV/atom
校正后总能量
-29.0732
eV
原始总能量
-29.0732
eV

电子结构

间接带隙
2.2408
eV
直接带隙
2.3248
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2680_spg20

分解产物

AuI GaI3

计算时间

2023-07-28 10:00:58.225573

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: agm005757803).

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 agm005757803
data_agm005757803
_cell_length_a     7.73136
_cell_length_b     7.73136
_cell_length_c     10.10074
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  85.18987
_cell_volume       601.63500
_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 0.68336 0.68336 1.00000 1.00000
  Ga2 Ga 0.31664 0.31664 0.50000 1.00000
  Au1 Au 0.71181 0.28819 0.75000 1.00000
  Au2 Au 0.28819 0.71181 0.25000 1.00000
  I1 I 0.20640 0.19617 0.28515 1.00000
  I2 I 0.79360 0.80383 0.78515 1.00000
  I3 I 0.19617 0.20640 0.71485 1.00000
  I4 I 0.66277 0.25770 0.49689 1.00000
  I5 I 0.80383 0.79360 0.21485 1.00000
  I6 I 0.74230 0.33723 0.00311 1.00000
  I7 I 0.25770 0.66277 0.50311 1.00000
  I8 I 0.33723 0.74230 0.99689 1.00000
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