Dy(Y3Tm2)2

Alexandria ALEX

Alex-ID: agm003662944 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Dy(Y3Tm2)2

Alex-ID

agm003662944

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

359.48

Å³

晶胞参数 a

3.5303

晶胞参数 b

10.8434

晶胞参数 c

10.8434

α 角

120.00

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

Dy(Y3Tm2)2

1.00 · 9.1%

6.00 · 54.5%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.1675

eV/atom

形成能

0.1605

eV/atom

校正后总能量

-59.5022

原始总能量

-59.5022

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.6970

总磁矩

0.0011

μB

其他信息

原型 ID

AB4C6_96_spg187

分解产物

Dy5Tm Y5Tm DyTm5

计算时间

2022-04-08 13:49:32.367638

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: agm003662944).

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 agm003662944
data_agm003662944
_cell_length_a     3.53028
_cell_length_b     10.84339
_cell_length_c     10.84339
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.47573
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.52079 0.04158 1.00000
  Y2 Y 0.50000 0.63431 0.81716 1.00000
  Y3 Y 0.00000 0.52079 0.47921 1.00000
  Y4 Y 0.00000 0.95842 0.47921 1.00000
  Y5 Y 0.50000 0.18284 0.81716 1.00000
  Y6 Y 0.50000 0.18284 0.36569 1.00000
  Tm1 Tm 0.50000 0.84027 0.68053 1.00000
  Tm2 Tm 0.50000 0.31947 0.15973 1.00000
  Tm3 Tm 0.50000 0.84027 0.15973 1.00000
  Tm4 Tm 0.00000 0.33333 0.66667 1.00000

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