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Ca2Ac3Ru2

Alexandria ALEX

Alex-ID: agm008673333 · 空间群: C2/m (#12)

基础信息

化学式
Ca2Ac3Ru2
Alex-ID
agm008673333
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
226.18
ų
晶胞参数 a
6.9087
Å
晶胞参数 b
6.9087
Å
晶胞参数 c
9.5356
Å
α 角
64.96
°
β 角
64.96
°
γ 角
33.65
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Ac3Ru2
Ca
2.00 · 28.6%
Ac
3.00 · 42.9%
Ru
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0484
eV/atom
形成能
-0.0726
eV/atom
校正后总能量
-35.3891
eV
原始总能量
-35.3891
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
5.6646
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_21_spg12

分解产物

Ca Ac2Ru Ru

计算时间

2024-03-03 03:27:26.834351

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: agm008673333).

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 agm008673333
data_agm008673333
_cell_length_a     6.90871
_cell_length_b     6.90871
_cell_length_c     9.53563
_cell_angle_alpha  64.95780
_cell_angle_beta   64.95780
_cell_angle_gamma  33.64715
_cell_volume       226.18442
_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
  Ca1 Ca 0.81695 0.81695 0.81125 1.00000
  Ca2 Ca 0.18305 0.18305 0.18875 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.61698 0.61698 0.57169 1.00000
  Ac3 Ac 0.38302 0.38302 0.42831 1.00000
  Ru1 Ru 0.83350 0.83350 0.24029 1.00000
  Ru2 Ru 0.16650 0.16650 0.75971 1.00000
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