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Li2MgAgH6

Alexandria ALEX

Alex-ID: agm091237214 · 空间群: C2/c (#15)

基础信息

化学式
Li2MgAgH6
Alex-ID
agm091237214
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
180.20
ų
晶胞参数 a
5.8334
Å
晶胞参数 b
5.8334
Å
晶胞参数 c
5.3157
Å
α 角
88.43
°
β 角
91.57
°
γ 角
85.57
°

组成

元素组成(原子分数)
组成信息
化学式
Li2MgAgH6
Li
4.00 · 20.0%
Mg
2.00 · 10.0%
Ag
2.00 · 10.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2027
eV/atom
形成能
-0.0896
eV/atom
校正后总能量
-57.2149
eV
原始总能量
-57.2149
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
1.5783
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_503_spg15

分解产物

MgH6 MgH2 Ag LiH

计算时间

2025-06-11 20:01:58

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: agm091237214).

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 agm091237214
data_agm091237214
_cell_length_a     5.83342
_cell_length_b     5.83342
_cell_length_c     5.31573
_cell_angle_alpha  88.42834
_cell_angle_beta   91.57166
_cell_angle_gamma  85.57226
_cell_volume       180.20067
_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
  Li1 Li 0.38530 0.79829 0.65794 1.00000
  Li2 Li 0.61470 0.20171 0.34206 1.00000
  Li3 Li 0.79829 0.38530 0.84206 1.00000
  Li4 Li 0.20171 0.61470 0.15794 1.00000
  Mg1 Mg 0.89395 0.89395 0.75000 1.00000
  Mg2 Mg 0.10605 0.10605 0.25000 1.00000
  Ag1 Ag 0.69605 0.69605 0.25000 1.00000
  Ag2 Ag 0.30395 0.30395 0.75000 1.00000
  H1 H 0.82283 0.10850 0.05705 1.00000
  H2 H 0.17717 0.89150 0.94295 1.00000
  H3 H 0.10850 0.82283 0.44295 1.00000
  H4 H 0.89150 0.17717 0.55705 1.00000
  H5 H 0.63427 0.71609 0.92185 1.00000
  H6 H 0.36573 0.28391 0.07815 1.00000
  H7 H 0.71609 0.63427 0.57815 1.00000
  H8 H 0.28391 0.36573 0.42185 1.00000
  H9 H 0.91167 0.47278 0.19821 1.00000
  H10 H 0.08833 0.52722 0.80179 1.00000
  H11 H 0.47278 0.91167 0.30179 1.00000
  H12 H 0.52722 0.08833 0.69821 1.00000
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