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Ac6TbDy2

Alexandria ALEX

Alex-ID: agm005684486 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Ac6TbDy2
Alex-ID
agm005684486
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
749.51
ų
晶胞参数 a
10.0292
Å
晶胞参数 b
12.6410
Å
晶胞参数 c
12.6410
Å
α 角
44.03
°
β 角
46.70
°
γ 角
46.70
°

组成

元素组成（原子分数）
组成信息
化学式
Ac6TbDy2
Ac
12.00 · 66.7%
Tb
2.00 · 11.1%
Dy
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1681
eV/atom
形成能
0.1665
eV/atom
校正后总能量
-73.9835
eV
原始总能量
-73.9835
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
29.7030
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1749_spg15

分解产物

TbDy5 Tb5Dy Ac

计算时间

2023-07-10 12:37:43.261646

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: agm005684486).

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 agm005684486
data_agm005684486
_cell_length_a     10.02920
_cell_length_b     12.64101
_cell_length_c     12.64101
_cell_angle_alpha  44.03411
_cell_angle_beta   46.69793
_cell_angle_gamma  46.69793
_cell_volume       749.50539
_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 0.59427 0.68464 0.55313 1.00000
  Ac2 Ac 0.90573 0.44687 0.31536 1.00000
  Ac3 Ac 0.40573 0.31536 0.44687 1.00000
  Ac4 Ac 0.09427 0.55313 0.68464 1.00000
  Ac5 Ac 0.92127 0.90897 0.29337 1.00000
  Ac6 Ac 0.57873 0.70663 0.09103 1.00000
  Ac7 Ac 0.07873 0.09103 0.70663 1.00000
  Ac8 Ac 0.42127 0.29337 0.90897 1.00000
  Ac9 Ac 0.25431 0.64507 0.08523 1.00000
  Ac10 Ac 0.24569 0.91477 0.35493 1.00000
  Ac11 Ac 0.74569 0.35493 0.91477 1.00000
  Ac12 Ac 0.75431 0.08523 0.64507 1.00000
  Tb1 Tb 0.25000 0.10260 0.89740 1.00000
  Tb2 Tb 0.75000 0.89740 0.10260 1.00000
  Dy1 Dy 0.08686 0.70306 0.86049 1.00000
  Dy2 Dy 0.41314 0.13951 0.29694 1.00000
  Dy3 Dy 0.91314 0.29694 0.13951 1.00000
  Dy4 Dy 0.58686 0.86049 0.70306 1.00000
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