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NiBi6Ir

Alexandria ALEX

Alex-ID: agm005802589 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
NiBi6Ir
Alex-ID
agm005802589
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
462.67
ų
晶胞参数 a
8.4472
Å
晶胞参数 b
8.4472
Å
晶胞参数 c
8.4310
Å
α 角
109.50
°
β 角
109.46
°
γ 角
109.53
°

组成

元素组成（原子分数）
组成信息
化学式
NiBi6Ir
Ni
2.00 · 12.5%
Bi
12.00 · 75.0%
Ir
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0275
eV/atom
形成能
-0.0031
eV/atom
校正后总能量
-75.9112
eV
原始总能量
-75.9112
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
7.0462
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_89_spg12

分解产物

NiBi2 Bi3Ir Bi

计算时间

2023-07-25 00:34:38.785340

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: agm005802589).

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 agm005802589
data_agm005802589
_cell_length_a     8.44721
_cell_length_b     8.44721
_cell_length_c     8.43104
_cell_angle_alpha  109.49909
_cell_angle_beta   109.46058
_cell_angle_gamma  109.53161
_cell_volume       462.66737
_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 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.16465 0.66838 0.83302 1.00000
  Bi2 Bi 0.83535 0.33162 0.16698 1.00000
  Bi3 Bi 0.84582 0.66244 0.50826 1.00000
  Bi4 Bi 0.15418 0.33756 0.49174 1.00000
  Bi5 Bi 0.82560 0.16374 0.66941 1.00000
  Bi6 Bi 0.17440 0.83626 0.33059 1.00000
  Bi7 Bi 0.50567 0.84381 0.66941 1.00000
  Bi8 Bi 0.49433 0.15619 0.33059 1.00000
  Bi9 Bi 0.66206 0.82580 0.15606 1.00000
  Bi10 Bi 0.33794 0.17420 0.84394 1.00000
  Bi11 Bi 0.66974 0.50599 0.84394 1.00000
  Bi12 Bi 0.33026 0.49401 0.15606 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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