DyHo(TmTl2)2

Alexandria ALEX

Alex-ID: agm037441002 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

DyHo(TmTl2)2

Alex-ID

agm037441002

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

427.07

Å³

晶胞参数 a

7.5226

晶胞参数 b

7.5226

晶胞参数 c

7.5469

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

DyHo(TmTl2)2

2.00 · 12.5%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0049

eV/atom

形成能

-0.3138

eV/atom

校正后总能量

-60.2020

原始总能量

-60.2020

电子结构

间接带隙

0.0000

直接带隙

0.0029

费米能级态密度

10.9305

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_471_spg47

分解产物

Dy2TmTl3 Ho2TmTl3 DyTm2Tl3

计算时间

2024-12-21 09:49:32

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: agm037441002).

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 agm037441002
data_agm037441002
_cell_length_a     7.52257
_cell_length_b     7.52257
_cell_length_c     7.54690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.07266
_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 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.25133 0.25133 0.24798 1.00000
  Tl2 Tl 0.25133 0.25133 0.75202 1.00000
  Tl3 Tl 0.74867 0.74867 0.24798 1.00000
  Tl4 Tl 0.74867 0.74867 0.75202 1.00000
  Tl5 Tl 0.74867 0.25133 0.24798 1.00000
  Tl6 Tl 0.25133 0.74867 0.24798 1.00000
  Tl7 Tl 0.74867 0.25133 0.75202 1.00000
  Tl8 Tl 0.25133 0.74867 0.75202 1.00000

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