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AcCeRu2

Alexandria ALEX

Alex-ID: agm005689083 · 空间群: P2/c (#13)

基础信息

化学式
AcCeRu2
Alex-ID
agm005689083
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
380.41
ų
晶胞参数 a
5.6559
Å
晶胞参数 b
5.6267
Å
晶胞参数 c
12.2912
Å
α 角
90.00
°
β 角
103.46
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcCeRu2
Ac
4.00 · 25.0%
Ce
4.00 · 25.0%
Ru
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1327
eV/atom
形成能
-0.1501
eV/atom
校正后总能量
-116.7777
eV
原始总能量
-116.7777
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
15.4328
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7718_spg13

分解产物

CeRu2 CeRu Ac2Ru

计算时间

2023-07-13 10:40:44.993740

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: agm005689083).

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 agm005689083
data_agm005689083
_cell_length_a     5.65591
_cell_length_b     5.62672
_cell_length_c     12.29118
_cell_angle_alpha  90.00000
_cell_angle_beta   103.46204
_cell_angle_gamma  90.00000
_cell_volume       380.40967
_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 0.94424 0.61173 0.64272 1.00000
  Ac2 Ac 0.05576 0.38827 0.35728 1.00000
  Ac3 Ac 0.55576 0.61173 0.85728 1.00000
  Ac4 Ac 0.44424 0.38827 0.14272 1.00000
  Ce1 Ce 0.58347 0.91040 0.37021 1.00000
  Ce2 Ce 0.41653 0.08960 0.62979 1.00000
  Ce3 Ce 0.91653 0.91040 0.12979 1.00000
  Ce4 Ce 0.08347 0.08960 0.87021 1.00000
  Ru1 Ru 0.91557 0.33109 0.06930 1.00000
  Ru2 Ru 0.08443 0.66891 0.93070 1.00000
  Ru3 Ru 0.58443 0.33109 0.43070 1.00000
  Ru4 Ru 0.41557 0.66891 0.56930 1.00000
  Ru5 Ru 0.53774 0.11788 0.90535 1.00000
  Ru6 Ru 0.46226 0.88212 0.09465 1.00000
  Ru7 Ru 0.96226 0.11788 0.59465 1.00000
  Ru8 Ru 0.03774 0.88212 0.40535 1.00000
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