Dy3Er2Tm5

Alexandria ALEX

Alex-ID: agm005602983 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Dy3Er2Tm5

Alex-ID

agm005602983

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

630.34

Å³

晶胞参数 a

9.3542

晶胞参数 b

9.3485

晶胞参数 c

10.9423

α 角

125.71

β 角

125.72

γ 角

68.52

组成

元素组成（原子分数）

组成信息

化学式

Dy3Er2Tm5

6.00 · 30.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.2124

eV/atom

形成能

0.2046

eV/atom

校正后总能量

-86.4973

原始总能量

-86.4973

电子结构

间接带隙

0.0000

直接带隙

0.0059

费米能级态密度

33.6835

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_183_spg15

分解产物

ErTm2 Dy7Er2 ErTm5

计算时间

2023-06-16 21:31:29.555413

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: agm005602983).

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 agm005602983
data_agm005602983
_cell_length_a     9.35421
_cell_length_b     9.34854
_cell_length_c     10.94228
_cell_angle_alpha  125.70896
_cell_angle_beta   125.72058
_cell_angle_gamma  68.52334
_cell_volume       630.34404
_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 0.23207 0.98207 0.96414 1.00000
  Dy2 Dy 0.76793 0.01793 0.03586 1.00000
  Dy3 Dy 0.73095 0.47705 0.25483 1.00000
  Dy4 Dy 0.26905 0.52295 0.74517 1.00000
  Dy5 Dy 0.02388 0.77778 0.25483 1.00000
  Dy6 Dy 0.97612 0.22222 0.74517 1.00000
  Er1 Er 0.77111 0.01730 0.73991 1.00000
  Er2 Er 0.22889 0.98270 0.26009 1.00000
  Er3 Er 0.46880 0.72262 0.73991 1.00000
  Er4 Er 0.53120 0.27738 0.26009 1.00000
  Tm1 Tm 0.27073 0.52073 0.04147 1.00000
  Tm2 Tm 0.72927 0.47927 0.95853 1.00000
  Tm3 Tm 0.02702 0.77702 0.55403 1.00000
  Tm4 Tm 0.52806 0.27806 0.55612 1.00000
  Tm5 Tm 0.97298 0.22298 0.44597 1.00000
  Tm6 Tm 0.47194 0.72194 0.44388 1.00000
  Tm7 Tm 0.85857 0.60889 0.72751 1.00000
  Tm8 Tm 0.14143 0.39111 0.27249 1.00000
  Tm9 Tm 0.36894 0.11862 0.72751 1.00000
  Tm10 Tm 0.63106 0.88138 0.27249 1.00000

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