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Na2CuH7

Alexandria ALEX

Alex-ID: agm006198550 · 空间群: R-3m (#166)

基础信息

化学式
Na2CuH7
Alex-ID
agm006198550
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
148.13
ų
晶胞参数 a
4.8620
Å
晶胞参数 b
4.8611
Å
晶胞参数 c
7.7554
Å
α 角
108.17
°
β 角
71.85
°
γ 角
119.98
°

组成

元素组成(原子分数)
组成信息
化学式
Na2CuH7
Na
2.00 · 20.0%
Cu
1.00 · 10.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.3097
eV/atom
形成能
0.1568
eV/atom
校正后总能量
-27.9077
eV
原始总能量
-27.9077
eV

电子结构

间接带隙
0.5261
eV
直接带隙
0.5261
eV
费米能级态密度
-0.1854
总磁矩
-0.0467
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

Na2CuH3 NaH7 Cu

计算时间

2023-12-30 16:09:47

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: agm006198550).

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 agm006198550
data_agm006198550
_cell_length_a     4.86196
_cell_length_b     4.86112
_cell_length_c     7.75542
_cell_angle_alpha  108.16891
_cell_angle_beta   71.84985
_cell_angle_gamma  119.97708
_cell_volume       148.13486
_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 0.38101 0.94833 0.77138 1.00000
  Na2 Na 0.56539 0.76420 0.22153 1.00000
  Cu1 Cu 0.97329 0.35576 0.99693 1.00000
  H1 H 0.07845 0.68584 0.11744 1.00000
  H2 H 0.86787 0.02560 0.87638 1.00000
  H3 H 0.30343 0.46130 0.87655 1.00000
  H4 H 0.07866 0.25040 0.11717 1.00000
  H5 H 0.47334 0.85385 0.49645 1.00000
  H6 H 0.64332 0.25061 0.11733 1.00000
  H7 H 0.86764 0.46150 0.87700 1.00000
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