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Dy8TcNi2

Alexandria ALEX

Alex-ID: agm003530552 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Dy8TcNi2
Alex-ID
agm003530552
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
272.75
ų
晶胞参数 a
5.0063
Å
晶胞参数 b
6.6939
Å
晶胞参数 c
8.8788
Å
α 角
106.46
°
β 角
106.38
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy8TcNi2
Dy
8.00 · 72.7%
Tc
1.00 · 9.1%
Ni
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0575
eV/atom
形成能
-0.1569
eV/atom
校正后总能量
-60.4893
eV
原始总能量
-60.4893
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
11.8321
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

Dy3Ni Dy3Tc DyNi

计算时间

2022-03-16 02:16:19.481373

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: agm003530552).

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 agm003530552
data_agm003530552
_cell_length_a     5.00633
_cell_length_b     6.69395
_cell_length_c     8.87877
_cell_angle_alpha  106.45831
_cell_angle_beta   106.37524
_cell_angle_gamma  90.00000
_cell_volume       272.74622
_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 0.40725 0.55123 0.81450 1.00000
  Dy2 Dy 0.67121 0.97453 0.34242 1.00000
  Dy3 Dy 0.80150 0.67968 0.60300 1.00000
  Dy4 Dy 0.96554 0.20543 0.93109 1.00000
  Dy5 Dy 0.19850 0.32032 0.39700 1.00000
  Dy6 Dy 0.32879 0.02547 0.65758 1.00000
  Dy7 Dy 0.59275 0.44877 0.18550 1.00000
  Dy8 Dy 0.03446 0.79457 0.06892 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.81268 0.29280 0.62536 1.00000
  Ni2 Ni 0.18732 0.70720 0.37464 1.00000
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