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MgZn(CuH4)2

Alexandria ALEX

Alex-ID: agm007196189 · 空间群: P1 (#1)

基础信息

化学式
MgZn(CuH4)2
Alex-ID
agm007196189
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
121.52
ų
晶胞参数 a
4.9928
Å
晶胞参数 b
5.2164
Å
晶胞参数 c
5.2027
Å
α 角
92.16
°
β 角
99.40
°
γ 角
113.79
°

组成

元素组成(原子分数)
组成信息
化学式
MgZn(CuH4)2
Mg
1.00 · 8.3%
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1176
eV/atom
形成能
0.0046
eV/atom
校正后总能量
-37.0551
eV
原始总能量
-37.0551
eV

电子结构

间接带隙
1.8430
eV
直接带隙
2.0238
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2683_spg1

分解产物

Zn8Cu5 MgH6 Cu CuH4

计算时间

2025-05-27 08:10:19

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: agm007196189).

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 agm007196189
data_agm007196189
_cell_length_a     4.99281
_cell_length_b     5.21643
_cell_length_c     5.20271
_cell_angle_alpha  92.16400
_cell_angle_beta   99.39580
_cell_angle_gamma  113.78811
_cell_volume       121.51916
_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 0.76806 0.99519 0.01197 1.00000
  Zn1 Zn 0.51857 0.41622 0.34851 1.00000
  Cu1 Cu 0.66140 0.46567 0.85552 1.00000
  Cu2 Cu 0.23164 0.58802 0.05003 1.00000
  H1 H 0.96906 0.97688 0.62856 1.00000
  H2 H 0.64807 0.27517 0.59119 1.00000
  H3 H 0.06053 0.13433 0.66931 1.00000
  H4 H 0.99360 0.73377 0.98540 1.00000
  H5 H 0.12670 0.29007 0.20695 1.00000
  H6 H 0.43293 0.63112 0.79710 1.00000
  H7 H 0.55263 0.22731 0.05764 1.00000
  H8 H 0.53681 0.76625 0.29781 1.00000
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