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Ba3Mg2H3

Alexandria ALEX

Alex-ID: agm006339255 · 空间群: I4/mmm (#139)

基础信息

化学式
Ba3Mg2H3
Alex-ID
agm006339255
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
214.70
ų
晶胞参数 a
13.4707
Å
晶胞参数 b
13.4707
Å
晶胞参数 c
13.4707
Å
α 角
162.76
°
β 角
162.76
°
γ 角
24.48
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Mg2H3
Ba
3.00 · 37.5%
Mg
2.00 · 25.0%
H
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.1706
eV/atom
形成能
-0.1925
eV/atom
校正后总能量
-20.2167
eV
原始总能量
-20.2167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
5.6608
总磁矩
0.5653
μB

其他信息

原型 ID

A2B3C3_16_spg71

分解产物

BaMg2 Ba BaH2

计算时间

2024-02-24 09:35:54

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: agm006339255).

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 agm006339255
data_agm006339255
_cell_length_a     13.47074
_cell_length_b     13.47074
_cell_length_c     13.47074
_cell_angle_alpha  162.75827
_cell_angle_beta   162.75827
_cell_angle_gamma  24.47730
_cell_volume       214.69732
_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 0.62463 0.62463 0.00000 1.00000
  Ba2 Ba 0.37537 0.37537 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  H1 H 0.10180 0.10180 0.00000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.89820 0.89820 0.00000 1.00000
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