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MnNiB

Alexandria ALEX

Alex-ID: agm002201073 · 空间群: Fdd2 (#43)

基础信息

化学式
MnNiB
Alex-ID
agm002201073
元素数
3
位点数
12
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
119.79
ų
晶胞参数 a
5.0954
Å
晶胞参数 b
5.0954
Å
晶胞参数 c
5.6973
Å
α 角
109.92
°
β 角
109.92
°
γ 角
103.78
°

组成

元素组成(原子分数)
组成信息
化学式
MnNiB
Ni
4.00 · 33.3%
B
4.00 · 33.3%
Mn
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2512
eV/atom
形成能
-0.1162
eV/atom
校正后总能量
-87.9178
eV
原始总能量
-87.9177
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
8.5043
总磁矩
7.8329
μB

其他信息

原型 ID

ABC_9129_spg43

分解产物

Mn3(Ni10B3)2 Mn2B MnB

计算时间

2023-03-24 09:03:34.412242

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: agm002201073).

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 agm002201073
data_agm002201073
_cell_length_a     5.09543
_cell_length_b     5.09542
_cell_length_c     5.69732
_cell_angle_alpha  109.91887
_cell_angle_beta   109.91919
_cell_angle_gamma  103.77720
_cell_volume       119.79445
_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 0.96884 0.11880 0.24854 1.00000
  Ni2 Ni 0.47052 0.12038 0.25170 1.00000
  Ni3 Ni 0.86879 0.21884 0.74853 1.00000
  Ni4 Ni 0.87039 0.72053 0.75171 1.00000
  B1 B 0.04027 0.94856 0.55645 1.00000
  B2 B 0.69856 0.29027 0.05645 1.00000
  B3 B 0.39210 0.48382 0.44344 1.00000
  B4 B 0.23382 0.64208 0.94344 1.00000
  Mn1 Mn 0.09492 0.65436 0.24325 1.00000
  Mn2 Mn 0.40435 0.34492 0.74325 1.00000
  Mn3 Mn 0.60161 0.66103 0.25662 1.00000
  Mn4 Mn 0.41104 0.85160 0.75662 1.00000
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