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NiBP

Alexandria ALEX

Alex-ID: agm002127151 · 空间群: P-1 (#2)

基础信息

化学式
NiBP
Alex-ID
agm002127151
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
67.28
ų
晶胞参数 a
3.2686
Å
晶胞参数 b
3.8917
Å
晶胞参数 c
5.4961
Å
α 角
96.99
°
β 角
103.69
°
γ 角
91.86
°

组成

元素组成(原子分数)
组成信息
化学式
NiBP
Ni
2.00 · 33.3%
B
2.00 · 33.3%
P
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3020
eV/atom
形成能
-0.1267
eV/atom
校正后总能量
-36.5027
eV
原始总能量
-36.5027
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0627
eV
费米能级态密度
2.0001
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3385_spg12

分解产物

BP Ni2P B6P

计算时间

2021-09-28 06:30:16

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: agm002127151).

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 agm002127151
data_agm002127151
_cell_length_a     3.26858
_cell_length_b     3.89168
_cell_length_c     5.49606
_cell_angle_alpha  96.98829
_cell_angle_beta   103.69097
_cell_angle_gamma  91.85696
_cell_volume       67.28450
_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 0.80348 0.30809 0.75439 1.00000
  Ni2 Ni 0.19652 0.69191 0.24561 1.00000
  B1 B 0.03561 0.16244 0.12646 1.00000
  B2 B 0.96439 0.83756 0.87354 1.00000
  P1 P 0.37805 0.77374 0.67250 1.00000
  P2 P 0.62195 0.22626 0.32750 1.00000
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