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Zn2CuMoH8

Alexandria ALEX

Alex-ID: agm007757459 · 空间群: P-1 (#2)

基础信息

化学式
Zn2CuMoH8
Alex-ID
agm007757459
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
94.29
ų
晶胞参数 a
3.4285
Å
晶胞参数 b
5.3977
Å
晶胞参数 c
6.0078
Å
α 角
109.14
°
β 角
67.30
°
γ 角
109.11
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2CuMoH8
Zn
2.00 · 16.7%
Cu
1.00 · 8.3%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2116
eV/atom
形成能
0.1679
eV/atom
校正后总能量
-41.4500
eV
原始总能量
-41.4500
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
1.6996
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_131_spg2

分解产物

CuH4 Zn8Cu5 ZnH2 MoH

计算时间

2024-02-08 19:56:21

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: agm007757459).

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 agm007757459
data_agm007757459
_cell_length_a     3.42854
_cell_length_b     5.39768
_cell_length_c     6.00784
_cell_angle_alpha  109.13820
_cell_angle_beta   67.29817
_cell_angle_gamma  109.11474
_cell_volume       94.28884
_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
  Zn1 Zn 0.97454 0.59593 0.21699 1.00000
  Zn2 Zn 0.02546 0.40407 0.78301 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  H1 H 0.87882 0.84381 0.55454 1.00000
  H2 H 0.84340 0.23034 0.26888 1.00000
  H3 H 0.12118 0.15619 0.44546 1.00000
  H4 H 0.40566 0.62514 0.36912 1.00000
  H5 H 0.59434 0.37486 0.63088 1.00000
  H6 H 0.49558 0.88316 0.16138 1.00000
  H7 H 0.50442 0.11684 0.83862 1.00000
  H8 H 0.15660 0.76966 0.73112 1.00000
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