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MnZnH6

Alexandria ALEX

Alex-ID: agm079231365 · 空间群: P1 (#1)

基础信息

化学式
MnZnH6
Alex-ID
agm079231365
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
67.74
ų
晶胞参数 a
4.5329
Å
晶胞参数 b
4.5080
Å
晶胞参数 c
4.7353
Å
α 角
57.38
°
β 角
58.94
°
γ 角
63.08
°

组成

元素组成(原子分数)
组成信息
化学式
MnZnH6
Mn
1.00 · 12.5%
Zn
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2063
eV/atom
形成能
0.1542
eV/atom
校正后总能量
-28.6523
eV
原始总能量
-28.6523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5815
eV
费米能级态密度
0.2431
总磁矩
2.9881
μB

其他信息

原型 ID

ABC6_59_spg160

分解产物

MnZn2H5 H2 MnH2

计算时间

2025-06-26 09:27:22

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: agm079231365).

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 agm079231365
data_agm079231365
_cell_length_a     4.53288
_cell_length_b     4.50801
_cell_length_c     4.73529
_cell_angle_alpha  57.38230
_cell_angle_beta   58.93632
_cell_angle_gamma  63.07756
_cell_volume       67.73740
_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
  Mn1 Mn 0.55105 0.44433 0.45458 1.00000
  Zn1 Zn 0.25462 0.23437 0.24701 1.00000
  H1 H 0.20880 0.48852 0.82990 1.00000
  H2 H 0.42072 0.09248 0.59593 1.00000
  H3 H 0.86264 0.06312 0.48463 1.00000
  H4 H 0.54270 0.50916 0.08350 1.00000
  H5 H 0.54073 0.85900 0.13911 1.00000
  H6 H 0.86874 0.55903 0.41535 1.00000
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