Ac(Y6Er)2

Alexandria ALEX

Alex-ID: agm005774545 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式

Ac(Y6Er)2

Alex-ID

agm005774545

元素数

位点数

空间群

P4/nbm (#125)

晶系

tetragonal

体积

1,055.60

Å³

晶胞参数 a

6.4224

晶胞参数 b

6.4224

晶胞参数 c

25.5925

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac(Y6Er)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

0.3187

eV/atom

形成能

0.3132

eV/atom

校正后总能量

-172.1849

原始总能量

-172.1849

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

42.7117

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_70_spg125

分解产物

Y15Er Y5Er Ac

计算时间

2023-07-23 11:39:12.585477

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: agm005774545).

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 agm005774545
data_agm005774545
_cell_length_a     6.42235
_cell_length_b     6.42235
_cell_length_c     25.59251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1055.60472
_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
  Y1 Y 0.50000 0.50000 0.77862 1.00000
  Y2 Y 0.00000 0.00000 0.77862 1.00000
  Y3 Y 0.68125 0.81875 0.87668 1.00000
  Y4 Y 0.18125 0.68125 0.87668 1.00000
  Y5 Y 0.00000 0.00000 0.34208 1.00000
  Y6 Y 0.31875 0.81875 0.12332 1.00000
  Y7 Y 0.83139 0.33139 0.56016 1.00000
  Y8 Y 0.50000 0.50000 0.34208 1.00000
  Y9 Y 0.31875 0.18125 0.87668 1.00000
  Y10 Y 0.81875 0.68125 0.12332 1.00000
  Y11 Y 0.33139 0.16861 0.56016 1.00000
  Y12 Y 0.66861 0.16861 0.43984 1.00000
  Y13 Y 0.00000 0.00000 0.65792 1.00000
  Y14 Y 0.16861 0.33139 0.43984 1.00000
  Y15 Y 0.18125 0.31875 0.12332 1.00000
  Y16 Y 0.83139 0.66861 0.43984 1.00000
  Y17 Y 0.66861 0.83139 0.56016 1.00000
  Y18 Y 0.00000 0.00000 0.22138 1.00000
  Y19 Y 0.16861 0.66861 0.56016 1.00000
  Y20 Y 0.50000 0.50000 0.65792 1.00000
  Y21 Y 0.81875 0.31875 0.87668 1.00000
  Y22 Y 0.50000 0.50000 0.22138 1.00000
  Y23 Y 0.33139 0.83139 0.43984 1.00000
  Y24 Y 0.68125 0.18125 0.12332 1.00000
  Er1 Er 0.50000 0.00000 0.27990 1.00000
  Er2 Er 0.00000 0.50000 0.27990 1.00000
  Er3 Er 0.00000 0.50000 0.72010 1.00000
  Er4 Er 0.50000 0.00000 0.72010 1.00000

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