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Ac3CeRh3

Alexandria ALEX

Alex-ID: agm003545776 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac3CeRh3
Alex-ID
agm003545776
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
401.02
ų
晶胞参数 a
7.3113
Å
晶胞参数 b
7.3113
Å
晶胞参数 c
7.6298
Å
α 角
90.85
°
β 角
90.85
°
γ 角
100.42
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3CeRh3
Ac
6.00 · 42.9%
Ce
2.00 · 14.3%
Rh
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1055
eV/atom
形成能
-0.5720
eV/atom
校正后总能量
-88.6357
eV
原始总能量
-88.6357
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
10.8437
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_302_spg12

分解产物

Ac3Rh2 CeRh

计算时间

2022-04-04 05:14:22.206626

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: agm003545776).

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 agm003545776
data_agm003545776
_cell_length_a     7.31133
_cell_length_b     7.31133
_cell_length_c     7.62981
_cell_angle_alpha  90.85042
_cell_angle_beta   90.85042
_cell_angle_gamma  100.42417
_cell_volume       401.01628
_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 0.65102 0.65102 0.35224 1.00000
  Ac2 Ac 0.17066 0.82934 0.50000 1.00000
  Ac3 Ac 0.82934 0.17066 0.50000 1.00000
  Ac4 Ac 0.24937 0.75063 0.00000 1.00000
  Ac5 Ac 0.75063 0.24937 0.00000 1.00000
  Ac6 Ac 0.34898 0.34898 0.64776 1.00000
  Ce1 Ce 0.76808 0.76808 0.85161 1.00000
  Ce2 Ce 0.23192 0.23192 0.14839 1.00000
  Rh1 Rh 0.92721 0.92721 0.18017 1.00000
  Rh2 Rh 0.91635 0.52824 0.70439 1.00000
  Rh3 Rh 0.52824 0.91635 0.70439 1.00000
  Rh4 Rh 0.08365 0.47176 0.29561 1.00000
  Rh5 Rh 0.47176 0.08365 0.29561 1.00000
  Rh6 Rh 0.07279 0.07279 0.81983 1.00000
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