Dy5Ni15B4

Alexandria ALEX

Alex-ID: agm008210225 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Dy5Ni15B4

Alex-ID

agm008210225

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

311.94

Å³

晶胞参数 a

3.7753

晶胞参数 b

3.7753

晶胞参数 c

21.8865

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Dy5Ni15B4

5.00 · 20.8%

15.00 · 62.5%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0768

eV/atom

形成能

-0.4228

eV/atom

校正后总能量

-146.6332

原始总能量

-146.6332

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.9632

总磁矩

0.0000

μB

其他信息

原型 ID

A4B5C15_0_spg123

分解产物

DyNi4B Dy3Ni7B2

计算时间

2024-05-03 15:13:10.606630

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: agm008210225).

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 agm008210225
data_agm008210225
_cell_length_a     3.77528
_cell_length_b     3.77528
_cell_length_c     21.88645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.94230
_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 0.00000 0.00000 0.90014 1.00000
  Dy2 Dy 0.00000 0.00000 0.09986 1.00000
  Dy3 Dy 0.00000 0.00000 0.30581 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Dy5 Dy 0.00000 0.00000 0.69419 1.00000
  Ni1 Ni 0.50000 0.50000 0.92804 1.00000
  Ni2 Ni 0.50000 0.50000 0.07196 1.00000
  Ni3 Ni 0.50000 0.50000 0.27492 1.00000
  Ni4 Ni 0.50000 0.50000 0.50000 1.00000
  Ni5 Ni 0.50000 0.50000 0.72508 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
  Ni7 Ni 0.50000 0.00000 0.20125 1.00000
  Ni8 Ni 0.50000 0.00000 0.40760 1.00000
  Ni9 Ni 0.50000 0.00000 0.59240 1.00000
  Ni10 Ni 0.50000 0.00000 0.79875 1.00000
  Ni11 Ni 0.00000 0.50000 0.00000 1.00000
  Ni12 Ni 0.00000 0.50000 0.20125 1.00000
  Ni13 Ni 0.00000 0.50000 0.40760 1.00000
  Ni14 Ni 0.00000 0.50000 0.59240 1.00000
  Ni15 Ni 0.00000 0.50000 0.79875 1.00000
  B1 B 0.50000 0.50000 0.16315 1.00000
  B2 B 0.50000 0.50000 0.36776 1.00000
  B3 B 0.50000 0.50000 0.63224 1.00000
  B4 B 0.50000 0.50000 0.83685 1.00000

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