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DyTcH5

Alexandria ALEX

Alex-ID: agm006662005 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
DyTcH5
Alex-ID
agm006662005
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
120.38
ų
晶胞参数 a
4.9009
Å
晶胞参数 b
4.9009
Å
晶胞参数 c
5.7406
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.18
°

组成

元素组成（原子分数）
组成信息
化学式
DyTcH5
Dy
2.00 · 14.3%
Tc
2.00 · 14.3%
H
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-0.4220
eV/atom
校正后总能量
-68.2455
eV
原始总能量
-68.2455
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
3.1804
总磁矩
0.6104
μB

其他信息

原型 ID

ABC5_553_spg15

分解产物

DyH3 Tc4H3 H2

计算时间

2024-12-08 11:42:21

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: agm006662005).

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 agm006662005
data_agm006662005
_cell_length_a     4.90092
_cell_length_b     4.90092
_cell_length_c     5.74058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.18278
_cell_volume       120.38143
_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 0.16911 0.83089 0.75000 1.00000
  Dy2 Dy 0.83089 0.16911 0.25000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  H1 H 0.89126 0.64056 0.07190 1.00000
  H2 H 0.89126 0.64056 0.42810 1.00000
  H3 H 0.64056 0.89126 0.57190 1.00000
  H4 H 0.63555 0.36445 0.75000 1.00000
  H5 H 0.35944 0.10874 0.07190 1.00000
  H6 H 0.64056 0.89126 0.92810 1.00000
  H7 H 0.36445 0.63555 0.25000 1.00000
  H8 H 0.35944 0.10874 0.42810 1.00000
  H9 H 0.10874 0.35944 0.57190 1.00000
  H10 H 0.10874 0.35944 0.92810 1.00000
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