Dy5Ni6Sn11

Alexandria ALEX

Alex-ID: agm008607985 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Dy5Ni6Sn11

Alex-ID

agm008607985

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

468.24

Å³

晶胞参数 a

10.6099

晶胞参数 b

10.6099

晶胞参数 c

4.1683

α 角

90.00

β 角

90.00

γ 角

86.29

组成

元素组成（原子分数）

组成信息

化学式

Dy5Ni6Sn11

5.00 · 22.7%

6.00 · 27.3%

11.00 · 50.0%

能量与稳定性

凸包上方能量

0.0779

eV/atom

形成能

-0.4657

eV/atom

校正后总能量

-111.9979

原始总能量

-111.9979

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.4507

总磁矩

0.0000

μB

其他信息

原型 ID

A5B6C11_2_spg65

分解产物

DyNiSn2 Dy2NiSn6 Ni6Sn5

计算时间

2024-04-07 18:05:10

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: agm008607985).

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 agm008607985
data_agm008607985
_cell_length_a     10.60991
_cell_length_b     10.60991
_cell_length_c     4.16825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  86.28960
_cell_volume       468.23721
_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 0.30270 0.02626 0.00000 1.00000
  Dy2 Dy 0.02626 0.30270 0.00000 1.00000
  Dy3 Dy 0.97374 0.69730 0.00000 1.00000
  Dy4 Dy 0.69730 0.97374 0.00000 1.00000
  Dy5 Dy 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.89104 0.89104 0.50000 1.00000
  Ni2 Ni 0.73641 0.55994 0.00000 1.00000
  Ni3 Ni 0.26359 0.44006 0.00000 1.00000
  Ni4 Ni 0.10896 0.10896 0.50000 1.00000
  Ni5 Ni 0.55994 0.73641 0.00000 1.00000
  Ni6 Ni 0.44006 0.26359 0.00000 1.00000
  Sn1 Sn 0.67335 0.32665 0.00000 1.00000
  Sn2 Sn 0.32665 0.67335 0.00000 1.00000
  Sn3 Sn 0.72533 0.72533 0.50000 1.00000
  Sn4 Sn 0.46663 0.85673 0.50000 1.00000
  Sn5 Sn 0.84735 0.15265 0.50000 1.00000
  Sn6 Sn 0.15265 0.84735 0.50000 1.00000
  Sn7 Sn 0.53337 0.14327 0.50000 1.00000
  Sn8 Sn 0.27467 0.27467 0.50000 1.00000
  Sn9 Sn 0.14327 0.53337 0.50000 1.00000
  Sn10 Sn 0.00000 0.00000 0.00000 1.00000
  Sn11 Sn 0.85673 0.46663 0.50000 1.00000

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