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LiMgNiH4

Alexandria ALEX

Alex-ID: agm098955236 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
LiMgNiH4
Alex-ID
agm098955236
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
114.56
ų
晶胞参数 a
5.5953
Å
晶胞参数 b
5.5953
Å
晶胞参数 c
5.0775
Å
α 角
59.56
°
β 角
120.44
°
γ 角
116.02
°

组成

元素组成（原子分数）
组成信息
化学式
LiMgNiH4
Li
2.00 · 14.3%
Mg
2.00 · 14.3%
Ni
2.00 · 14.3%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2200
eV/atom
形成能
-0.1330
eV/atom
校正后总能量
-46.3641
eV
原始总能量
-46.3641
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0553
eV
费米能级态密度
2.7086
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

Li2NiH4 Mg2NiH4

计算时间

2025-05-26 22:41:25

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: agm098955236).

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 agm098955236
data_agm098955236
_cell_length_a     5.59525
_cell_length_b     5.59525
_cell_length_c     5.07752
_cell_angle_alpha  59.56131
_cell_angle_beta   120.43869
_cell_angle_gamma  116.02039
_cell_volume       114.56455
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.09654 0.90346 0.31198 1.00000
  Ni2 Ni 0.90346 0.09654 0.68802 1.00000
  H1 H 0.73620 0.75918 0.73688 1.00000
  H2 H 0.26380 0.24082 0.26312 1.00000
  H3 H 0.24082 0.26380 0.73688 1.00000
  H4 H 0.75918 0.73620 0.26312 1.00000
  H5 H 0.75917 0.24083 0.28332 1.00000
  H6 H 0.24083 0.75917 0.71668 1.00000
  H7 H 0.74652 0.25348 0.73616 1.00000
  H8 H 0.25348 0.74652 0.26384 1.00000
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