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Na2Cu2H7

Alexandria ALEX

Alex-ID: agm006322720 · 空间群: Cmmm (#65)

基础信息

化学式
Na2Cu2H7
Alex-ID
agm006322720
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
100.45
ų
晶胞参数 a
3.3149
Å
晶胞参数 b
5.7578
Å
晶胞参数 c
5.7657
Å
α 角
114.11
°
β 角
89.83
°
γ 角
90.20
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Cu2H7
Na
2.00 · 18.2%
Cu
2.00 · 18.2%
H
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1610
eV/atom
形成能
0.0220
eV/atom
校正后总能量
-33.3944
eV
原始总能量
-33.3944
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
0.5467
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_575_spg12

分解产物

Na2CuH3 NaH7 Cu

计算时间

2025-05-27 06:15:32

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: agm006322720).

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 agm006322720
data_agm006322720
_cell_length_a     3.31486
_cell_length_b     5.75777
_cell_length_c     5.76574
_cell_angle_alpha  114.10933
_cell_angle_beta   89.82652
_cell_angle_gamma  90.19823
_cell_volume       100.44574
_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
  Na1 Na 0.50043 0.21377 0.78623 1.00000
  Na2 Na 0.49956 0.78628 0.21382 1.00000
  Cu1 Cu 0.99930 0.72460 0.72463 1.00000
  Cu2 Cu 0.00070 0.27537 0.27536 1.00000
  H1 H 0.99792 0.55369 0.87271 1.00000
  H2 H 0.99989 0.12693 0.44597 1.00000
  H3 H 0.00204 0.44627 0.12721 1.00000
  H4 H 0.00015 0.87310 0.55411 1.00000
  H5 H 0.00000 0.00003 0.99999 1.00000
  H6 H 0.49937 0.70861 0.70863 1.00000
  H7 H 0.50064 0.29136 0.29133 1.00000
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