Dy5Y2Tm

Alexandria ALEX

Alex-ID: agm017669044 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Dy5Y2Tm

Alex-ID

agm017669044

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

1,005.10

Å³

晶胞参数 a

7.1228

晶胞参数 b

11.4620

晶胞参数 c

12.3111

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

Dy5Y2Tm

20.00 · 62.5%

8.00 · 25.0%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.0087

eV/atom

形成能

0.0051

eV/atom

校正后总能量

-161.5009

原始总能量

-161.5009

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

44.2838

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C5_256_spg55

分解产物

Dy5Y Dy5Tm Y5Tm

计算时间

2024-12-06 10:36:34

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: agm017669044).

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 agm017669044
data_agm017669044
_cell_length_a     7.12278
_cell_length_b     11.46204
_cell_length_c     12.31109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1005.09719
_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
  Dy1 Dy 0.25118 0.24992 0.83318 1.00000
  Dy2 Dy 0.25118 0.75008 0.16682 1.00000
  Dy3 Dy 0.74882 0.74992 0.66682 1.00000
  Dy4 Dy 0.74882 0.25008 0.33318 1.00000
  Dy5 Dy 0.74882 0.75008 0.16682 1.00000
  Dy6 Dy 0.74882 0.24992 0.83318 1.00000
  Dy7 Dy 0.25118 0.25008 0.33318 1.00000
  Dy8 Dy 0.25118 0.74992 0.66682 1.00000
  Dy9 Dy 0.50000 0.00017 0.75085 1.00000
  Dy10 Dy 0.50000 0.99983 0.24915 1.00000
  Dy11 Dy 0.50000 0.50017 0.74915 1.00000
  Dy12 Dy 0.50000 0.49983 0.25085 1.00000
  Dy13 Dy 0.00000 0.00026 0.75091 1.00000
  Dy14 Dy 0.00000 0.99974 0.24909 1.00000
  Dy15 Dy 0.00000 0.50026 0.74909 1.00000
  Dy16 Dy 0.00000 0.49974 0.25091 1.00000
  Dy17 Dy 0.25137 0.00000 0.00000 1.00000
  Dy18 Dy 0.74863 0.50000 0.50000 1.00000
  Dy19 Dy 0.74863 0.00000 0.00000 1.00000
  Dy20 Dy 0.25137 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.24931 0.08323 1.00000
  Y2 Y 0.00000 0.75069 0.91677 1.00000
  Y3 Y 0.00000 0.74931 0.41677 1.00000
  Y4 Y 0.00000 0.25069 0.58323 1.00000
  Y5 Y 0.25115 0.50000 0.00000 1.00000
  Y6 Y 0.74885 0.00000 0.50000 1.00000
  Y7 Y 0.74885 0.50000 0.00000 1.00000
  Y8 Y 0.25115 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.25069 0.58387 1.00000
  Tm2 Tm 0.50000 0.74931 0.41613 1.00000
  Tm3 Tm 0.50000 0.75069 0.91613 1.00000
  Tm4 Tm 0.50000 0.24931 0.08387 1.00000

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