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BaMgIn3

Alexandria ALEX

Alex-ID: agm005808893 · 空间群: I4mm (#107)

基础信息

化学式
BaMgIn3
Alex-ID
agm005808893
元素数
3
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
151.63
ų
晶胞参数 a
4.9271
Å
晶胞参数 b
4.9266
Å
晶胞参数 c
7.1560
Å
α 角
69.81
°
β 角
69.80
°
γ 角
89.92
°

组成

元素组成(原子分数)
组成信息
化学式
BaMgIn3
Ba
1.00 · 20.0%
Mg
1.00 · 20.0%
In
3.00 · 60.0%

能量与稳定性

凸包上方能量
0.0275
eV/atom
形成能
-0.3118
eV/atom
校正后总能量
-13.3852
eV
原始总能量
-13.3852
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.0556
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4_spg107

分解产物

BaMgIn3

计算时间

2023-07-04 16:27:19.981460

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: agm005808893).

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 agm005808893
data_agm005808893
_cell_length_a     4.92714
_cell_length_b     4.92656
_cell_length_c     7.15601
_cell_angle_alpha  69.81239
_cell_angle_beta   69.80120
_cell_angle_gamma  89.91987
_cell_volume       151.63310
_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 0.39987 0.20339 0.90478 1.00000
  Mg1 Mg 0.01838 0.82187 0.66838 1.00000
  In1 In 0.64914 0.95276 0.40715 1.00000
  In2 In 0.14921 0.45261 0.40711 1.00000
  In3 In 0.79117 0.59456 0.12371 1.00000
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