导航

HEAS Data Platform · 材料科学计算数据库

AcRhAu

Alexandria ALEX

Alex-ID: agm005604485 · 空间群: Imma (#74)

基础信息

化学式
AcRhAu
Alex-ID
agm005604485
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
150.62
ų
晶胞参数 a
4.8016
Å
晶胞参数 b
6.0971
Å
晶胞参数 c
6.0971
Å
α 角
78.57
°
β 角
66.81
°
γ 角
66.81
°

组成

元素组成(原子分数)
组成信息
化学式
AcRhAu
Ac
2.00 · 33.3%
Rh
2.00 · 33.3%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0370
eV/atom
形成能
-0.6630
eV/atom
校正后总能量
-33.4524
eV
原始总能量
-33.4524
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0530
eV
费米能级态密度
3.2869
总磁矩
0.0034
μB

其他信息

原型 ID

ABC_46_spg71

分解产物

AcRh2 AcAu2

计算时间

2023-06-18 07:15:01.111553

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: agm005604485).

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 agm005604485
data_agm005604485
_cell_length_a     4.80156
_cell_length_b     6.09710
_cell_length_c     6.09710
_cell_angle_alpha  78.56764
_cell_angle_beta   66.81147
_cell_angle_gamma  66.81146
_cell_volume       150.62412
_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 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.25000 0.45136 0.54864 1.00000
  Rh2 Rh 0.75000 0.54864 0.45136 1.00000
  Au1 Au 0.75000 0.90208 0.09792 1.00000
  Au2 Au 0.25000 0.09792 0.90208 1.00000
获取直接链接