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Dy6Er2In3

Alexandria ALEX

Alex-ID: agm003348840 · 空间群: I4/mmm (#139)

基础信息

化学式
Dy6Er2In3
Alex-ID
agm003348840
元素数
3
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
340.08
ų
晶胞参数 a
4.5196
Å
晶胞参数 b
4.5196
Å
晶胞参数 c
16.9525
Å
α 角
97.66
°
β 角
97.66
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy6Er2In3
Dy
6.00 · 54.5%
Er
2.00 · 18.2%
In
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.3209
eV/atom
形成能
0.0365
eV/atom
校正后总能量
-44.6552
eV
原始总能量
-44.6552
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.5927
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_174_spg139

分解产物

DyErIn DyEr5 Dy2In

计算时间

2022-02-02 17:28:42.049868

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: agm003348840).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003348840
data_agm003348840
_cell_length_a     4.51964
_cell_length_b     4.51964
_cell_length_c     16.95247
_cell_angle_alpha  97.66052
_cell_angle_beta   97.66052
_cell_angle_gamma  90.00000
_cell_volume       340.08166
_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 0.12674 0.62674 0.25349 1.00000
  Dy2 Dy 0.62674 0.12674 0.25349 1.00000
  Dy3 Dy 0.87326 0.37326 0.74651 1.00000
  Dy4 Dy 0.37326 0.87326 0.74651 1.00000
  Dy5 Dy 0.71277 0.71277 0.42554 1.00000
  Dy6 Dy 0.28723 0.28723 0.57446 1.00000
  Er1 Er 0.45507 0.45507 0.91015 1.00000
  Er2 Er 0.54493 0.54493 0.08985 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.80644 0.80644 0.61288 1.00000
  In3 In 0.19356 0.19356 0.38712 1.00000
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