DyTiFe11

Alexandria ALEX

Alex-ID: agm005270638 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

DyTiFe11

Alex-ID

agm005270638

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

168.61

Å³

晶胞参数 a

6.4342

晶胞参数 b

6.4342

晶胞参数 c

6.4342

α 角

137.16

β 角

97.32

γ 角

98.01

组成

元素组成（原子分数）

组成信息

化学式

DyTiFe11

1.00 · 7.7%

11.00 · 84.6%

能量与稳定性

凸包上方能量

0.0154

eV/atom

形成能

-0.0798

eV/atom

校正后总能量

-106.6256

原始总能量

-106.6256

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

11.9956

总磁矩

21.1116

μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

DyTi2Fe9 Dy5Fe19 Fe

计算时间

2023-05-06 14:47:05.541562

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: agm005270638).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005270638
data_agm005270638
_cell_length_a     6.43419
_cell_length_b     6.43419
_cell_length_c     6.43419
_cell_angle_alpha  137.15764
_cell_angle_beta   97.32362
_cell_angle_gamma  98.00729
_cell_volume       168.60983
_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 0.00583 0.00000 0.00583 1.00000
  Ti1 Ti 0.63115 0.00000 0.63115 1.00000
  Fe1 Fe 0.23175 0.50000 0.73175 1.00000
  Fe2 Fe 0.77317 0.50000 0.27317 1.00000
  Fe3 Fe 0.78146 0.28211 0.49935 1.00000
  Fe4 Fe 0.21724 0.71789 0.49935 1.00000
  Fe5 Fe 0.50030 0.49858 0.50065 1.00000
  Fe6 Fe 0.50030 0.99965 0.00172 1.00000
  Fe7 Fe 0.00207 0.00035 0.50065 1.00000
  Fe8 Fe 0.00207 0.50142 0.00172 1.00000
  Fe9 Fe 0.35408 0.00000 0.35408 1.00000
  Fe10 Fe 0.35614 0.35585 0.00029 1.00000
  Fe11 Fe 0.64444 0.64415 0.00029 1.00000

获取直接链接