Ac(Dy6Er)2

Alexandria ALEX

Alex-ID: agm005807973 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ac(Dy6Er)2

Alex-ID

agm005807973

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

973.23

Å³

晶胞参数 a

6.6535

晶胞参数 b

6.6535

晶胞参数 c

31.2257

α 角

110.31

β 角

69.69

γ 角

66.01

组成

元素组成（原子分数）

组成信息

化学式

Ac(Dy6Er)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.0946

eV/atom

形成能

0.0929

eV/atom

校正后总能量

-134.1719

原始总能量

-134.1719

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

47.4766

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_78_spg65

分解产物

Dy7Er2 Ac Dy

计算时间

2023-07-17 02:56:08.661065

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: agm005807973).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005807973
data_agm005807973
_cell_length_a     6.65351
_cell_length_b     6.65351
_cell_length_c     31.22575
_cell_angle_alpha  110.31453
_cell_angle_beta   69.68547
_cell_angle_gamma  66.01343
_cell_volume       973.23287
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.57212 0.42787 0.79276 1.00000
  Dy2 Dy 0.07213 0.92788 0.79276 1.00000
  Dy3 Dy 0.92331 0.57669 0.84664 1.00000
  Dy4 Dy 0.20130 0.79871 0.92699 1.00000
  Dy5 Dy 0.84687 0.15315 0.32769 1.00000
  Dy6 Dy 0.29870 0.70129 0.07301 1.00000
  Dy7 Dy 0.72364 0.27637 0.55541 1.00000
  Dy8 Dy 0.34685 0.65313 0.32769 1.00000
  Dy9 Dy 0.42330 0.07670 0.84665 1.00000
  Dy10 Dy 0.57669 0.92331 0.15336 1.00000
  Dy11 Dy 0.17723 0.32277 0.57240 1.00000
  Dy12 Dy 0.77636 0.22363 0.44459 1.00000
  Dy13 Dy 0.15315 0.84687 0.67231 1.00000
  Dy14 Dy 0.32277 0.17723 0.42760 1.00000
  Dy15 Dy 0.07670 0.42330 0.15335 1.00000
  Dy16 Dy 0.82279 0.67721 0.42759 1.00000
  Dy17 Dy 0.67721 0.82279 0.57241 1.00000
  Dy18 Dy 0.92788 0.07213 0.20724 1.00000
  Dy19 Dy 0.22363 0.77636 0.55541 1.00000
  Dy20 Dy 0.65313 0.34685 0.67231 1.00000
  Dy21 Dy 0.70129 0.29870 0.92699 1.00000
  Dy22 Dy 0.42787 0.57212 0.20724 1.00000
  Dy23 Dy 0.27637 0.72364 0.44459 1.00000
  Dy24 Dy 0.79871 0.20130 0.07301 1.00000
  Er1 Er 0.45179 0.04821 0.28966 1.00000
  Er2 Er 0.95181 0.54819 0.28965 1.00000
  Er3 Er 0.04821 0.45179 0.71034 1.00000
  Er4 Er 0.54819 0.95181 0.71035 1.00000

获取直接链接