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BaMg2GeN4

Alexandria ALEX

Alex-ID: agm004852211 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
BaMg2GeN4
Alex-ID
agm004852211
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
238.70
ų
晶胞参数 a
5.9284
Å
晶胞参数 b
6.0158
Å
晶胞参数 c
6.6930
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
BaMg2GeN4
Ba
2.00 · 12.5%
Mg
4.00 · 25.0%
Ge
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2901
eV/atom
形成能
-0.5234
eV/atom
校正后总能量
-91.4535
eV
原始总能量
-91.4535
eV

电子结构

间接带隙
1.7071
eV
直接带隙
2.1105
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_663_spg31

分解产物

BaN2 BaMg3GeN4 MgGeN2

计算时间

2022-07-18 07:13:18.200753

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: agm004852211).

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 agm004852211
data_agm004852211
_cell_length_a     5.92837
_cell_length_b     6.01584
_cell_length_c     6.69301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.70041
_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 0.99801 0.17406 0.50000 1.00000
  Ba2 Ba 0.49801 0.82594 0.00000 1.00000
  Mg1 Mg 0.49979 0.33463 0.25677 1.00000
  Mg2 Mg 0.49979 0.33463 0.74323 1.00000
  Mg3 Mg 0.99979 0.66537 0.75677 1.00000
  Mg4 Mg 0.99979 0.66537 0.24323 1.00000
  Ge1 Ge 0.53585 0.82419 0.50000 1.00000
  Ge2 Ge 0.03585 0.17581 0.00000 1.00000
  N1 N 0.33040 0.25540 0.00000 1.00000
  N2 N 0.83040 0.74460 0.50000 1.00000
  N3 N 0.47916 0.12158 0.50000 1.00000
  N4 N 0.97916 0.87842 0.00000 1.00000
  N5 N 0.32847 0.62041 0.62533 1.00000
  N6 N 0.82847 0.37959 0.12533 1.00000
  N7 N 0.82847 0.37959 0.87467 1.00000
  N8 N 0.32847 0.62041 0.37467 1.00000
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