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Ac3Ge3Rh4

Alexandria ALEX

Alex-ID: agm005679840 · 空间群: I-43d (#220)

基础信息

化学式
Ac3Ge3Rh4
Alex-ID
agm005679840
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
468.21
ų
晶胞参数 a
8.4727
Å
晶胞参数 b
8.4727
Å
晶胞参数 c
8.4727
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Ge3Rh4
Ac
6.00 · 30.0%
Ge
6.00 · 30.0%
Rh
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.4015
eV/atom
形成能
-0.4387
eV/atom
校正后总能量
-119.9401
eV
原始总能量
-119.9401
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
17.0607
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

Ac3(GeRh)4 AcGe2Rh3 AcRh

计算时间

2023-06-29 08:35:36.555071

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: agm005679840).

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 agm005679840
data_agm005679840
_cell_length_a     8.47267
_cell_length_b     8.47267
_cell_length_c     8.47267
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       468.20864
_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 0.62500 0.75000 0.87500 1.00000
  Ac2 Ac 0.87500 0.25000 0.62500 1.00000
  Ac3 Ac 0.12500 0.37500 0.25000 1.00000
  Ac4 Ac 0.37500 0.12500 0.75000 1.00000
  Ac5 Ac 0.25000 0.87500 0.12500 1.00000
  Ac6 Ac 0.75000 0.62500 0.37500 1.00000
  Ge1 Ge 0.12500 0.75000 0.37500 1.00000
  Ge2 Ge 0.37500 0.25000 0.12500 1.00000
  Ge3 Ge 0.62500 0.87500 0.25000 1.00000
  Ge4 Ge 0.87500 0.62500 0.75000 1.00000
  Ge5 Ge 0.25000 0.37500 0.62500 1.00000
  Ge6 Ge 0.75000 0.12500 0.87500 1.00000
  Rh1 Rh 1.00000 1.00000 0.35569 1.00000
  Rh2 Rh 0.50000 0.35569 0.50000 1.00000
  Rh3 Rh 0.64431 0.14431 0.14431 1.00000
  Rh4 Rh 1.00000 1.00000 0.85569 1.00000
  Rh5 Rh 0.85569 0.50000 1.00000 1.00000
  Rh6 Rh 0.50000 0.85569 0.50000 1.00000
  Rh7 Rh 0.35569 0.50000 1.00000 1.00000
  Rh8 Rh 0.14431 0.64431 0.64431 1.00000
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