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Mg2ZnH6Au

Alexandria ALEX

Alex-ID: agm007448678 · 空间群: P1 (#1)

基础信息

化学式
Mg2ZnH6Au
Alex-ID
agm007448678
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
120.38
ų
晶胞参数 a
5.2543
Å
晶胞参数 b
5.2337
Å
晶胞参数 c
5.1490
Å
α 角
109.30
°
β 角
109.19
°
γ 角
99.16
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2ZnH6Au
Mg
2.00 · 20.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1679
eV/atom
形成能
-0.0733
eV/atom
校正后总能量
-27.9167
eV
原始总能量
-27.9167
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
1.0064
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_696_spg1

分解产物

MgH2 Zn3Au MgH6 MgAu

计算时间

2025-05-27 03:11:59

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: agm007448678).

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 agm007448678
data_agm007448678
_cell_length_a     5.25433
_cell_length_b     5.23367
_cell_length_c     5.14898
_cell_angle_alpha  109.29627
_cell_angle_beta   109.18834
_cell_angle_gamma  99.16291
_cell_volume       120.38190
_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 0.14364 0.55085 0.56353 1.00000
  Mg2 Mg 0.64801 0.04815 0.32957 1.00000
  Zn1 Zn 0.11605 0.11739 0.96249 1.00000
  H1 H 0.04985 0.24099 0.70241 1.00000
  H2 H 0.29636 0.88584 0.95033 1.00000
  H3 H 0.73855 0.63519 0.20940 1.00000
  H4 H 0.56261 0.46644 0.69992 1.00000
  H5 H 0.94353 0.15132 0.17947 1.00000
  H6 H 0.39182 0.82019 0.45886 1.00000
  Au1 Au 0.61061 0.58261 0.45003 1.00000
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