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Ba2MgNi

Alexandria ALEX

Alex-ID: agm004313232 · 空间群: Imm2 (#44)

基础信息

化学式
Ba2MgNi
Alex-ID
agm004313232
元素数
3
位点数
4
空间群
Imm2 (#44)
晶系
orthorhombic
体积
133.95
ų
晶胞参数 a
7.0287
Å
晶胞参数 b
7.0287
Å
晶胞参数 c
7.0287
Å
α 角
148.54
°
β 角
131.83
°
γ 角
58.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2MgNi
Ba
2.00 · 50.0%
Mg
1.00 · 25.0%
Ni
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.2145
eV/atom
形成能
0.1160
eV/atom
校正后总能量
-10.7600
eV
原始总能量
-10.7600
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
4.0282
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8515_spg71

分解产物

Mg2Ni MgNi2 Ba

计算时间

2023-03-12 21:17:52.536578

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: agm004313232).

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 agm004313232
data_agm004313232
_cell_length_a     7.02875
_cell_length_b     7.02875
_cell_length_c     7.02875
_cell_angle_alpha  148.54195
_cell_angle_beta   131.83259
_cell_angle_gamma  58.66918
_cell_volume       133.95021
_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
  Ba1 Ba 0.94215 0.94215 1.00000 1.00000
  Ba2 Ba 0.25388 0.75388 0.50000 1.00000
  Mg1 Mg 0.57653 0.57653 0.00000 1.00000
  Ni1 Ni 0.72745 0.22745 0.50000 1.00000
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