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DyMn2O4

Alexandria ALEX

Alex-ID: agm005232967 · 空间群: C2/m (#12)

基础信息

化学式
DyMn2O4
Alex-ID
agm005232967
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
185.97
ų
晶胞参数 a
6.4773
Å
晶胞参数 b
6.4773
Å
晶胞参数 c
6.2727
Å
α 角
61.55
°
β 角
61.55
°
γ 角
57.30
°

组成

元素组成(原子分数)
组成信息
化学式
DyMn2O4
Dy
2.00 · 14.3%
Mn
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1138
eV/atom
形成能
-2.6281
eV/atom
校正后总能量
-122.3446
eV
原始总能量
-110.0029
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
3.7995
总磁矩
18.0000
μB

其他信息

原型 ID

AB2C4_6_spg74

分解产物

DyMnO3 MnO

计算时间

2023-05-06 19:02:09.325243

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: agm005232967).

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 agm005232967
data_agm005232967
_cell_length_a     6.47731
_cell_length_b     6.47731
_cell_length_c     6.27275
_cell_angle_alpha  61.54570
_cell_angle_beta   61.54570
_cell_angle_gamma  57.29533
_cell_volume       185.97371
_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 0.12515 0.12515 0.61050 1.00000
  Dy2 Dy 0.87485 0.87485 0.38950 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.50000 0.00000 0.00000 1.00000
  O1 O 0.73140 0.73140 0.79707 1.00000
  O2 O 0.75194 0.75194 0.22048 1.00000
  O3 O 0.28754 0.73159 0.26577 1.00000
  O4 O 0.73159 0.28754 0.26577 1.00000
  O5 O 0.26860 0.26860 0.20293 1.00000
  O6 O 0.24806 0.24806 0.77952 1.00000
  O7 O 0.71246 0.26841 0.73423 1.00000
  O8 O 0.26841 0.71246 0.73423 1.00000
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