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Dy6Er2Tm3Zr

Alexandria ALEX

Alex-ID: agm004655083 · 空间群: C2/m (#12)

基础信息

化学式
Dy6Er2Tm3Zr
Alex-ID
agm004655083
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
359.59
ų
晶胞参数 a
6.0393
Å
晶胞参数 b
6.0393
Å
晶胞参数 c
11.5480
Å
α 角
94.97
°
β 角
94.97
°
γ 角
119.91
°

组成

元素组成(原子分数)
组成信息
化学式
Dy6Er2Tm3Zr
Dy
6.00 · 50.0%
Er
2.00 · 16.7%
Tm
3.00 · 25.0%
Zr
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0490
eV/atom
形成能
0.0440
eV/atom
校正后总能量
-58.1831
eV
原始总能量
-58.1831
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
15.1392
总磁矩
0.0019
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

Dy7Er2 ErTm5 Dy5Tm TmZr5

计算时间

2022-07-01 00:12:50.345574

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: agm004655083).

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 agm004655083
data_agm004655083
_cell_length_a     6.03925
_cell_length_b     6.03925
_cell_length_c     11.54802
_cell_angle_alpha  94.96987
_cell_angle_beta   94.96987
_cell_angle_gamma  119.90872
_cell_volume       359.58605
_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 0.91824 0.59081 0.75432 1.00000
  Dy2 Dy 0.75466 0.75466 0.24504 1.00000
  Dy3 Dy 0.08176 0.40919 0.24568 1.00000
  Dy4 Dy 0.59081 0.91824 0.75432 1.00000
  Dy5 Dy 0.24534 0.24534 0.75496 1.00000
  Dy6 Dy 0.40919 0.08176 0.24568 1.00000
  Er1 Er 0.33311 0.66689 0.00000 1.00000
  Er2 Er 0.66689 0.33311 0.00000 1.00000
  Tm1 Tm 0.16659 0.83341 0.50000 1.00000
  Tm2 Tm 0.83341 0.16659 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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