导航

HEAS Data Platform · 材料科学计算数据库

DyMn3Si2

Alexandria ALEX

Alex-ID: agm005807084 · 空间群: C2/m (#12)

基础信息

化学式
DyMn3Si2
Alex-ID
agm005807084
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
176.87
ų
晶胞参数 a
3.9177
Å
晶胞参数 b
7.2770
Å
晶胞参数 c
7.1597
Å
α 角
114.86
°
β 角
90.00
°
γ 角
105.62
°

组成

元素组成(原子分数)
组成信息
化学式
DyMn3Si2
Dy
2.00 · 16.7%
Mn
6.00 · 50.0%
Si
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0717
eV/atom
形成能
-0.4601
eV/atom
校正后总能量
-91.4377
eV
原始总能量
-91.4377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
9.0842
总磁矩
3.7819
μB

其他信息

原型 ID

AB2C3_6_spg12

分解产物

Dy(Mn2Si)2 Dy(MnSi)2

计算时间

2023-08-24 22:56:30.811913

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: agm005807084).

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 agm005807084
data_agm005807084
_cell_length_a     3.91767
_cell_length_b     7.27704
_cell_length_c     7.15973
_cell_angle_alpha  114.85861
_cell_angle_beta   90.00000
_cell_angle_gamma  105.61549
_cell_volume       176.86707
_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 0.85310 0.70619 0.93582 1.00000
  Dy2 Dy 0.14690 0.29381 0.06418 1.00000
  Mn1 Mn 0.30085 0.60169 0.52436 1.00000
  Mn2 Mn 0.96218 0.92437 0.61729 1.00000
  Mn3 Mn 0.58428 0.16855 0.63348 1.00000
  Mn4 Mn 0.41572 0.83145 0.36652 1.00000
  Mn5 Mn 0.03782 0.07563 0.38271 1.00000
  Mn6 Mn 0.69915 0.39831 0.47564 1.00000
  Si1 Si 0.47654 0.95308 0.81119 1.00000
  Si2 Si 0.52346 0.04692 0.18881 1.00000
  Si3 Si 0.81013 0.62027 0.29953 1.00000
  Si4 Si 0.18987 0.37973 0.70047 1.00000
获取直接链接