GaAgIBr3

Alexandria ALEX

Alex-ID: agm080659519 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

GaAgIBr3

Alex-ID

agm080659519

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

1,023.67

Å³

晶胞参数 a

10.0783

晶胞参数 b

10.0783

晶胞参数 c

10.0783

α 角

90.00

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

GaAgIBr3

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0351

eV/atom

形成能

-0.5901

eV/atom

校正后总能量

-63.9590

原始总能量

-63.9590

电子结构

间接带隙

2.3700

直接带隙

2.4142

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_1369_spg198

分解产物

GaAgI4 GaAgBr4

计算时间

2025-02-24 03:32:53

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: agm080659519).

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

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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 agm080659519
data_agm080659519
_cell_length_a     10.07829
_cell_length_b     10.07829
_cell_length_c     10.07829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1023.67280
_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 0.57151 0.57151 0.57151 1.00000
  Ga2 Ga 0.92849 0.42849 0.07151 1.00000
  Ga3 Ga 0.42849 0.07151 0.92849 1.00000
  Ga4 Ga 0.07151 0.92849 0.42849 1.00000
  Ag1 Ag 0.23865 0.23865 0.23865 1.00000
  Ag2 Ag 0.26135 0.76135 0.73865 1.00000
  Ag3 Ag 0.76135 0.73865 0.26135 1.00000
  Ag4 Ag 0.73865 0.26135 0.76135 1.00000
  I1 I 0.42657 0.42657 0.42657 1.00000
  I2 I 0.07343 0.57343 0.92657 1.00000
  I3 I 0.57343 0.92657 0.07343 1.00000
  I4 I 0.92657 0.07343 0.57343 1.00000
  Br1 Br 0.28519 0.02327 0.38347 1.00000
  Br2 Br 0.21481 0.97673 0.88347 1.00000
  Br3 Br 0.71481 0.52327 0.11653 1.00000
  Br4 Br 0.78519 0.47673 0.61653 1.00000
  Br5 Br 0.38347 0.28519 0.02327 1.00000
  Br6 Br 0.88347 0.21481 0.97673 1.00000
  Br7 Br 0.11653 0.71481 0.52327 1.00000
  Br8 Br 0.61653 0.78519 0.47673 1.00000
  Br9 Br 0.02327 0.38347 0.28519 1.00000
  Br10 Br 0.97673 0.88347 0.21481 1.00000
  Br11 Br 0.52327 0.11653 0.71481 1.00000
  Br12 Br 0.47673 0.61653 0.78519 1.00000

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