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Dy4TeH2

Alexandria ALEX

Alex-ID: agm096313655 · 空间群: Pm (#6)

基础信息

化学式
Dy4TeH2
Alex-ID
agm096313655
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
166.80
ų
晶胞参数 a
3.8109
Å
晶胞参数 b
5.8305
Å
晶胞参数 c
7.8362
Å
α 角
106.67
°
β 角
90.03
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4TeH2
Dy
4.00 · 57.1%
Te
1.00 · 14.3%
H
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2239
eV/atom
形成能
-0.4902
eV/atom
校正后总能量
-31.4673
eV
原始总能量
-31.4673
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
5.6735
总磁矩
0.9187
μB

其他信息

原型 ID

AB2C4_134_spg38

分解产物

Dy3Te2 Dy DyH2

计算时间

2025-04-10 19:37:00

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: agm096313655).

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 agm096313655
data_agm096313655
_cell_length_a     3.81092
_cell_length_b     5.83055
_cell_length_c     7.83621
_cell_angle_alpha  106.67279
_cell_angle_beta   90.03314
_cell_angle_gamma  89.98972
_cell_volume       166.79828
_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 0.14324 0.68542 0.24860 1.00000
  Dy2 Dy 0.14257 0.76080 0.69112 1.00000
  Dy3 Dy 0.64306 0.25775 0.40457 1.00000
  Dy4 Dy 0.64260 0.31015 0.87025 1.00000
  Te1 Te 0.64294 0.87715 0.01797 1.00000
  H1 H 0.14261 0.13808 0.83295 1.00000
  H2 H 0.14299 0.47065 0.43455 1.00000
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