导航

HEAS Data Platform · 材料科学计算数据库

Ac3(Y2Co)2

Alexandria ALEX

Alex-ID: agm005672313 · 空间群: C2/m (#12)

基础信息

化学式
Ac3(Y2Co)2
Alex-ID
agm005672313
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
296.33
ų
晶胞参数 a
3.9000
Å
晶胞参数 b
9.7640
Å
晶胞参数 c
9.3505
Å
α 角
121.14
°
β 角
90.00
°
γ 角
101.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3(Y2Co)2
Ac
3.00 · 33.3%
Y
4.00 · 44.4%
Co
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1129
eV/atom
形成能
0.0041
eV/atom
校正后总能量
-52.3878
eV
原始总能量
-52.3878
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
10.2570
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_453_spg12

分解产物

Y5Co2 YCo Ac

计算时间

2023-06-26 21:44:00.609055

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: agm005672313).

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 agm005672313
data_agm005672313
_cell_length_a     3.90001
_cell_length_b     9.76401
_cell_length_c     9.35052
_cell_angle_alpha  121.14343
_cell_angle_beta   90.00000
_cell_angle_gamma  101.52022
_cell_volume       296.33481
_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 0.36184 0.72367 0.55103 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.63816 0.27633 0.44897 1.00000
  Y1 Y 0.70201 0.40401 0.09915 1.00000
  Y2 Y 0.07657 0.15313 0.71506 1.00000
  Y3 Y 0.92343 0.84687 0.28494 1.00000
  Y4 Y 0.29799 0.59599 0.90085 1.00000
  Co1 Co 0.31583 0.63166 0.21793 1.00000
  Co2 Co 0.68417 0.36834 0.78207 1.00000
获取直接链接