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Dy13Mn3

Alexandria ALEX

Alex-ID: agm007804649 · 空间群: Amm2 (#38)

基础信息

化学式
Dy13Mn3
Alex-ID
agm007804649
元素数
2
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
450.64
ų
晶胞参数 a
7.9451
Å
晶胞参数 b
7.9451
Å
晶胞参数 c
7.1513
Å
α 角
90.00
°
β 角
90.00
°
γ 角
93.38
°

组成

元素组成(原子分数)
组成信息
化学式
Dy13Mn3
Dy
13.00 · 81.3%
Mn
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.1497
eV/atom
形成能
0.1497
eV/atom
校正后总能量
-84.9621
eV
原始总能量
-84.9621
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
19.0368
总磁矩
8.1880
μB

其他信息

原型 ID

A3B13_7_spg38

分解产物

Mn Dy

计算时间

2024-05-29 22:18:14.574131

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: agm007804649).

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 agm007804649
data_agm007804649
_cell_length_a     7.94511
_cell_length_b     7.94511
_cell_length_c     7.15135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.38147
_cell_volume       450.64121
_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 0.95680 0.50629 0.76473 1.00000
  Dy2 Dy 0.52604 0.47396 0.76169 1.00000
  Dy3 Dy 0.49371 0.04320 0.76473 1.00000
  Dy4 Dy 0.16363 0.20899 0.00000 1.00000
  Dy5 Dy 0.79101 0.83637 0.00000 1.00000
  Dy6 Dy 0.22744 0.77256 0.00000 1.00000
  Dy7 Dy 0.95680 0.50629 0.23527 1.00000
  Dy8 Dy 0.52604 0.47396 0.23831 1.00000
  Dy9 Dy 0.49371 0.04320 0.23527 1.00000
  Dy10 Dy 0.80477 0.19523 0.50000 1.00000
  Dy11 Dy 0.21832 0.25297 0.50000 1.00000
  Dy12 Dy 0.74703 0.78168 0.50000 1.00000
  Dy13 Dy 0.25843 0.74157 0.50000 1.00000
  Mn1 Mn 0.03489 0.96511 0.69391 1.00000
  Mn2 Mn 0.76649 0.23351 0.00000 1.00000
  Mn3 Mn 0.03489 0.96511 0.30609 1.00000
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