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Na2H7C

Alexandria ALEX

Alex-ID: agm006201283 · 空间群: P1 (#1)

基础信息

化学式
Na2H7C
Alex-ID
agm006201283
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
169.04
ų
晶胞参数 a
7.8371
Å
晶胞参数 b
8.4420
Å
晶胞参数 c
7.5834
Å
α 角
123.10
°
β 角
52.61
°
γ 角
154.91
°

组成

元素组成(原子分数)
组成信息
化学式
Na2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Na
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1141
eV/atom
形成能
-0.1871
eV/atom
校正后总能量
-36.4108
eV
原始总能量
-36.4108
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
0.8038
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_726_spg2

分解产物

NaH7 H4C NaH

计算时间

2023-11-02 21:31:58

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: agm006201283).

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 agm006201283
data_agm006201283
_cell_length_a     7.83712
_cell_length_b     8.44201
_cell_length_c     7.58338
_cell_angle_alpha  123.09543
_cell_angle_beta   52.60814
_cell_angle_gamma  154.90743
_cell_volume       169.03626
_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
  H1 H 0.09857 0.89498 0.46883 1.00000
  H2 H 0.00836 0.16626 0.86684 1.00000
  H3 H 0.26720 0.51768 0.76572 1.00000
  H4 H 0.16193 0.51621 0.05122 1.00000
  H5 H 0.38397 0.68461 0.40891 1.00000
  H6 H 0.15499 0.93468 0.36073 1.00000
  H7 H 0.73291 0.16065 0.95335 1.00000
  C1 C 0.04263 0.34013 0.90906 1.00000
  Na1 Na 0.71194 0.18902 0.58358 1.00000
  Na2 Na 0.66988 0.65317 0.09993 1.00000
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