导航

HEAS Data Platform · 材料科学计算数据库

Ba(Mg2H)4

Alexandria ALEX

Alex-ID: agm097465256 · 空间群: P1 (#1)

基础信息

化学式
Ba(Mg2H)4
Alex-ID
agm097465256
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
253.02
ų
晶胞参数 a
3.3369
Å
晶胞参数 b
9.2431
Å
晶胞参数 c
9.5122
Å
α 角
59.67
°
β 角
90.48
°
γ 角
88.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(Mg2H)4
Ba
1.00 · 7.7%
Mg
8.00 · 61.5%
H
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.2085
eV/atom
形成能
-0.0153
eV/atom
校正后总能量
-27.8376
eV
原始总能量
-27.8376
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1480
eV
费米能级态密度
3.5286
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1288_spg8

分解产物

Ba2MgH6 Ba6Mg7H26 Mg

计算时间

2025-06-15 15:23:57

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: agm097465256).

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 agm097465256
data_agm097465256
_cell_length_a     3.33692
_cell_length_b     9.24314
_cell_length_c     9.51217
_cell_angle_alpha  59.67365
_cell_angle_beta   90.48013
_cell_angle_gamma  88.20672
_cell_volume       253.02004
_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 0.70785 0.02099 0.01415 1.00000
  Mg1 Mg 0.21919 0.03441 0.34445 1.00000
  Mg2 Mg 0.09221 0.63015 0.08819 1.00000
  Mg3 Mg 0.79787 0.71868 0.66303 1.00000
  Mg4 Mg 0.01698 0.36286 0.65903 1.00000
  Mg5 Mg 0.40701 0.67450 0.37450 1.00000
  Mg6 Mg 0.64494 0.32694 0.37187 1.00000
  Mg7 Mg 0.34675 0.41310 0.95213 1.00000
  Mg8 Mg 0.22225 0.01002 0.67993 1.00000
  H1 H 0.21163 0.86778 0.92035 1.00000
  H2 H 0.21283 0.17612 0.09777 1.00000
  H3 H 0.91554 0.60771 0.52622 1.00000
  H4 H 0.70495 0.15674 0.30838 1.00000
获取直接链接