Yb(NiB)2

Alexandria ALEX

Alex-ID: agm002199577 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Yb(NiB)2

Alex-ID

agm002199577

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

123.08

Å³

晶胞参数 a

5.2683

晶胞参数 b

5.2683

晶胞参数 c

5.6685

α 角

105.15

β 角

105.15

γ 角

115.96

组成

元素组成（原子分数）

组成信息

化学式

Yb(NiB)2

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.1229

eV/atom

形成能

-0.3584

eV/atom

校正后总能量

-56.4807

原始总能量

-56.4807

电子结构

间接带隙

0.0000

直接带隙

0.0085

费米能级态密度

5.4432

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2_14_spg70

分解产物

Ni2B Yb2NiB10 Yb3Ni7B2

计算时间

2018-07-09 06:16:37

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: agm002199577).

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 agm002199577
data_agm002199577
_cell_length_a     5.26829
_cell_length_b     5.26829
_cell_length_c     5.66852
_cell_angle_alpha  105.15268
_cell_angle_beta   105.15268
_cell_angle_gamma  115.95538
_cell_volume       123.07738
_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
  Ni1 Ni 0.62211 0.12180 0.24400 1.00000
  Ni2 Ni 0.87820 0.37789 0.75600 1.00000
  Ni3 Ni 0.37180 0.37211 0.74400 1.00000
  Ni4 Ni 0.62789 0.62820 0.25600 1.00000
  B1 B 0.92585 0.07415 0.50000 1.00000
  B2 B 0.57451 0.42549 0.50000 1.00000
  B3 B 0.67549 0.32451 1.00000 1.00000
  B4 B 0.32415 0.67585 1.00000 1.00000
  Yb1 Yb 0.24980 0.75020 0.50000 1.00000
  Yb2 Yb 0.00020 0.99980 0.00000 1.00000

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