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Ac6CuRh2

Alexandria ALEX

Alex-ID: agm005757019 · 空间群: C2/m (#12)

基础信息

化学式
Ac6CuRh2
Alex-ID
agm005757019
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
341.29
ų
晶胞参数 a
4.3775
Å
晶胞参数 b
8.5045
Å
晶胞参数 c
9.5355
Å
α 角
98.73
°
β 角
103.27
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac6CuRh2
Ac
6.00 · 66.7%
Cu
1.00 · 11.1%
Rh
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0543
eV/atom
形成能
-0.3469
eV/atom
校正后总能量
-46.6351
eV
原始总能量
-46.6351
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
9.7643
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_1923_spg12

分解产物

Ac2Rh AcCu2 Ac

计算时间

2023-07-07 00:55:26.040566

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: agm005757019).

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 agm005757019
data_agm005757019
_cell_length_a     4.37752
_cell_length_b     8.50453
_cell_length_c     9.53554
_cell_angle_alpha  98.73196
_cell_angle_beta   103.26982
_cell_angle_gamma  90.00000
_cell_volume       341.28891
_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 0.33319 0.90244 0.66638 1.00000
  Ac2 Ac 0.00696 0.25592 0.01391 1.00000
  Ac3 Ac 0.66964 0.57580 0.33928 1.00000
  Ac4 Ac 0.99304 0.74408 0.98609 1.00000
  Ac5 Ac 0.66681 0.09756 0.33362 1.00000
  Ac6 Ac 0.33036 0.42420 0.66072 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.83418 0.66702 0.66836 1.00000
  Rh2 Rh 0.16582 0.33298 0.33164 1.00000
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