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AcIn2GeRh2

Alexandria ALEX

Alex-ID: agm004747643 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
AcIn2GeRh2
Alex-ID
agm004747643
元素数
4
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
138.88
ų
晶胞参数 a
4.7418
Å
晶胞参数 b
4.7418
Å
晶胞参数 c
6.1767
Å
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
AcIn2GeRh2
Ac
1.00 · 16.7%
In
2.00 · 33.3%
Ge
1.00 · 16.7%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1984
eV/atom
形成能
-0.4447
eV/atom
校正后总能量
-31.6364
eV
原始总能量
-31.6364
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
5.0064
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_358_spg123

分解产物

AcIn4Rh AcGe2Rh3

计算时间

2022-07-11 21:56:49.862331

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: agm004747643).

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 agm004747643
data_agm004747643
_cell_length_a     4.74176
_cell_length_b     4.74176
_cell_length_c     6.17669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.87874
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.74663 1.00000
  In2 In 0.50000 0.50000 0.25337 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
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