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DyTc2Ge3

Alexandria ALEX

Alex-ID: agm005802115 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
DyTc2Ge3
Alex-ID
agm005802115
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
218.42
ų
晶胞参数 a
4.3898
Å
晶胞参数 b
6.1987
Å
晶胞参数 c
8.5830
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.74
°

组成

元素组成（原子分数）
组成信息
化学式
DyTc2Ge3
Dy
2.00 · 16.7%
Tc
4.00 · 33.3%
Ge
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1163
eV/atom
形成能
-0.3494
eV/atom
校正后总能量
-82.5686
eV
原始总能量
-82.5686
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0097
eV
费米能级态密度
8.3487
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

TcGe2 Dy2Tc3Ge4

计算时间

2023-08-18 06:01:05.468445

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: agm005802115).

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 agm005802115
data_agm005802115
_cell_length_a     4.38983
_cell_length_b     6.19873
_cell_length_c     8.58296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.73773
_cell_volume       218.42222
_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 0.18199 0.36399 0.25000 1.00000
  Dy2 Dy 0.81801 0.63601 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Tc3 Tc 0.45987 0.91973 0.25000 1.00000
  Tc4 Tc 0.54013 0.08027 0.75000 1.00000
  Ge1 Ge 0.61873 0.23746 0.03236 1.00000
  Ge2 Ge 0.13463 0.26926 0.75000 1.00000
  Ge3 Ge 0.61873 0.23746 0.46764 1.00000
  Ge4 Ge 0.86537 0.73074 0.25000 1.00000
  Ge5 Ge 0.38127 0.76254 0.96764 1.00000
  Ge6 Ge 0.38127 0.76254 0.53236 1.00000
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