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NiB2Mo

Alexandria ALEX

Alex-ID: agm005694988 · 空间群: Pnma (#62)

基础信息

化学式
NiB2Mo
Alex-ID
agm005694988
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
150.76
ų
晶胞参数 a
3.1272
Å
晶胞参数 b
5.3125
Å
晶胞参数 c
9.0747
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
NiB2Mo
Ni
4.00 · 25.0%
B
8.00 · 50.0%
Mo
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0329
eV/atom
形成能
-0.3841
eV/atom
校正后总能量
-126.0253
eV
原始总能量
-126.0253
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0486
eV
费米能级态密度
2.4006
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_469_spg62

分解产物

Ni(BMo)2 B2Mo Ni2B

计算时间

2023-07-14 15:15:17.169598

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: agm005694988).

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 agm005694988
data_agm005694988
_cell_length_a     3.12720
_cell_length_b     5.31251
_cell_length_c     9.07466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.75946
_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 0.75000 0.33792 0.05071 1.00000
  Ni2 Ni 0.25000 0.66208 0.94929 1.00000
  Ni3 Ni 0.75000 0.83792 0.44929 1.00000
  Ni4 Ni 0.25000 0.16208 0.55071 1.00000
  B1 B 0.25000 0.02816 0.33629 1.00000
  B2 B 0.75000 0.97184 0.66371 1.00000
  B3 B 0.25000 0.52816 0.16371 1.00000
  B4 B 0.75000 0.47184 0.83629 1.00000
  B5 B 0.25000 0.19124 0.16545 1.00000
  B6 B 0.75000 0.80876 0.83455 1.00000
  B7 B 0.25000 0.69124 0.33455 1.00000
  B8 B 0.75000 0.30876 0.66545 1.00000
  Mo1 Mo 0.75000 0.36392 0.33729 1.00000
  Mo2 Mo 0.25000 0.63608 0.66271 1.00000
  Mo3 Mo 0.75000 0.86392 0.16271 1.00000
  Mo4 Mo 0.25000 0.13608 0.83729 1.00000
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