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Ga2RuI

Alexandria ALEX

Alex-ID: agm002831258 · 空间群: I-42d (#122)

基础信息

化学式
Ga2RuI
Alex-ID
agm002831258
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
238.73
ų
晶胞参数 a
6.3070
Å
晶胞参数 b
6.3070
Å
晶胞参数 c
7.4772
Å
α 角
65.05
°
β 角
65.05
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2RuI
I
2.00 · 25.0%
Ru
2.00 · 25.0%
Ga
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.7795
eV/atom
形成能
0.3633
eV/atom
校正后总能量
-30.8632
eV
原始总能量
-30.8632
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
7.3645
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2_784_spg122

分解产物

GaI3 Ga2Ru Ru

计算时间

2023-03-25 17:27:24.595242

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: agm002831258).

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 agm002831258
data_agm002831258
_cell_length_a     6.30701
_cell_length_b     6.30701
_cell_length_c     7.47717
_cell_angle_alpha  65.05481
_cell_angle_beta   65.05481
_cell_angle_gamma  90.00000
_cell_volume       238.73268
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.53296 0.12500 0.25000 1.00000
  Ga2 Ga 0.21704 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.46704 0.75000 1.00000
  Ga4 Ga 0.87500 0.78296 0.75000 1.00000
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