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Mg2NiH8S

Alexandria ALEX

Alex-ID: agm007444178 · 空间群: P-1 (#2)

基础信息

化学式
Mg2NiH8S
Alex-ID
agm007444178
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
108.04
ų
晶胞参数 a
4.1139
Å
晶胞参数 b
5.5663
Å
晶胞参数 c
4.9022
Å
α 角
83.89
°
β 角
87.13
°
γ 角
75.52
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2NiH8S
Mg
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%
S
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3461
eV/atom
形成能
-0.0722
eV/atom
校正后总能量
-39.8848
eV
原始总能量
-39.2214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2032
eV
费米能级态密度
1.4706
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1132_spg2

分解产物

Mg(NiH3)2 MgH6 MgS H2

计算时间

2024-02-08 18:09:51

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: agm007444178).

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 agm007444178
data_agm007444178
_cell_length_a     4.11392
_cell_length_b     5.56634
_cell_length_c     4.90223
_cell_angle_alpha  83.88886
_cell_angle_beta   87.13154
_cell_angle_gamma  75.51710
_cell_volume       108.04136
_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 0.82468 0.80535 0.50929 1.00000
  Mg2 Mg 0.17532 0.19465 0.49071 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  H1 H 0.33503 0.83181 0.50124 1.00000
  H2 H 0.21130 0.70638 0.02148 1.00000
  H3 H 0.66667 0.61043 0.86402 1.00000
  H4 H 0.66497 0.16819 0.49876 1.00000
  H5 H 0.33333 0.38957 0.13598 1.00000
  H6 H 0.78870 0.29362 0.97852 1.00000
  H7 H 0.81708 0.51513 0.27912 1.00000
  H8 H 0.18292 0.48487 0.72088 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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