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Dy2MnGe4

Alexandria ALEX

Alex-ID: agm005291237 · 空间群: Amm2 (#38)

基础信息

化学式
Dy2MnGe4
Alex-ID
agm005291237
元素数
3
位点数
7
空间群
Amm2 (#38)
晶系
orthorhombic
体积
139.13
ų
晶胞参数 a
8.1063
Å
晶胞参数 b
8.1063
Å
晶胞参数 c
4.1791
Å
α 角
90.00
°
β 角
90.00
°
γ 角
149.56
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2MnGe4
Dy
2.00 · 28.6%
Mn
1.00 · 14.3%
Ge
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0509
eV/atom
形成能
-0.5447
eV/atom
校正后总能量
-40.6592
eV
原始总能量
-40.6592
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0163
eV
费米能级态密度
3.8529
总磁矩
1.7654
μB

其他信息

原型 ID

AB2C4_62_spg65

分解产物

Dy3Ge4 Dy3Ge5 Dy(MnGe)6

计算时间

2023-04-20 23:42:40.472378

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: agm005291237).

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 agm005291237
data_agm005291237
_cell_length_a     8.10626
_cell_length_b     8.10626
_cell_length_c     4.17907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.55904
_cell_volume       139.13257
_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 0.10249 0.89751 0.00000 1.00000
  Dy2 Dy 0.89670 0.10330 0.50000 1.00000
  Mn1 Mn 0.30466 0.69534 0.00000 1.00000
  Ge1 Ge 0.45569 0.54431 0.00000 1.00000
  Ge2 Ge 0.56392 0.43608 0.50000 1.00000
  Ge3 Ge 0.74071 0.25929 0.00000 1.00000
  Ge4 Ge 0.24183 0.75817 0.50000 1.00000
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