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Mg2Ni2H5

Alexandria ALEX

Alex-ID: agm007249084 · 空间群: I4/mmm (#139)

基础信息

化学式
Mg2Ni2H5
Alex-ID
agm007249084
元素数
3
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
70.94
ų
晶胞参数 a
4.6217
Å
晶胞参数 b
4.7004
Å
晶胞参数 c
4.7003
Å
α 角
89.99
°
β 角
120.57
°
γ 角
120.58
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Ni2H5
Mg
2.00 · 22.2%
Ni
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-0.2564
eV/atom
校正后总能量
-33.2630
eV
原始总能量
-33.2630
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
1.6163
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_192_spg1

分解产物

Mg2NiH4 Mg(NiH)4 Mg(NiH3)2

计算时间

2024-04-17 19:16:20.976451

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: agm007249084).

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 agm007249084
data_agm007249084
_cell_length_a     4.62169
_cell_length_b     4.70044
_cell_length_c     4.70034
_cell_angle_alpha  89.98671
_cell_angle_beta   120.56921
_cell_angle_gamma  120.58245
_cell_volume       70.93633
_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
  Mg1 Mg 0.93388 0.36783 0.30279 1.00000
  Mg2 Mg 0.93383 0.86769 0.80318 1.00000
  Ni1 Ni 0.45677 0.12937 0.56426 1.00000
  Ni2 Ni 0.41095 0.60661 0.04122 1.00000
  H1 H 0.93388 0.86762 0.30202 1.00000
  H2 H 0.43341 0.86714 0.80190 1.00000
  H3 H 0.43574 0.86957 0.30301 1.00000
  H4 H 0.43445 0.36911 0.30387 1.00000
  H5 H 0.43202 0.36625 0.80261 1.00000
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