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NiB2W

Alexandria ALEX

Alex-ID: agm005759922 · 空间群: Pnma (#62)

基础信息

化学式
NiB2W
Alex-ID
agm005759922
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
148.67
ų
晶胞参数 a
3.0621
Å
晶胞参数 b
6.0656
Å
晶胞参数 c
8.0045
Å
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
NiB2W
Ni
4.00 · 25.0%
B
8.00 · 50.0%
W
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0288
eV/atom
形成能
-0.3332
eV/atom
校正后总能量
-133.6986
eV
原始总能量
-133.6986
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1150
eV
费米能级态密度
6.4368
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_469_spg62

分解产物

Ni4B3 B2W Ni(BW)2

计算时间

2023-07-11 19:24:24.575654

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: agm005759922).

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 agm005759922
data_agm005759922
_cell_length_a     3.06206
_cell_length_b     6.06555
_cell_length_c     8.00445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.66757
_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 0.25000 0.50631 0.11951 1.00000
  Ni2 Ni 0.25000 0.00631 0.38049 1.00000
  Ni3 Ni 0.75000 0.49369 0.88049 1.00000
  Ni4 Ni 0.75000 0.99369 0.61951 1.00000
  B1 B 0.75000 0.82300 0.83023 1.00000
  B2 B 0.25000 0.17700 0.16977 1.00000
  B3 B 0.75000 0.32300 0.66977 1.00000
  B4 B 0.25000 0.67700 0.33023 1.00000
  B5 B 0.75000 0.76373 0.42119 1.00000
  B6 B 0.25000 0.73627 0.92119 1.00000
  B7 B 0.75000 0.26373 0.07881 1.00000
  B8 B 0.25000 0.23627 0.57881 1.00000
  W1 W 0.75000 0.87428 0.12454 1.00000
  W2 W 0.25000 0.12572 0.87546 1.00000
  W3 W 0.75000 0.37428 0.37546 1.00000
  W4 W 0.25000 0.62572 0.62454 1.00000
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