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NaSiH8

Alexandria ALEX

Alex-ID: agm091888959 · 空间群: P1 (#1)

基础信息

化学式
NaSiH8
Alex-ID
agm091888959
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
203.91
ų
晶胞参数 a
5.1623
Å
晶胞参数 b
7.0958
Å
晶胞参数 c
5.8564
Å
α 角
100.17
°
β 角
104.74
°
γ 角
84.52
°

组成

元素组成(原子分数)
组成信息
化学式
NaSiH8
Na
2.00 · 10.0%
Si
2.00 · 10.0%
H
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.0727
eV/atom
形成能
-0.0613
eV/atom
校正后总能量
-66.5450
eV
原始总能量
-66.5450
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0921
eV
费米能级态密度
1.5204
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_442_spg1

分解产物

SiH4 SiH20 NaH

计算时间

2025-05-28 04:11:23

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: agm091888959).

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 agm091888959
data_agm091888959
_cell_length_a     5.16225
_cell_length_b     7.09578
_cell_length_c     5.85639
_cell_angle_alpha  100.16864
_cell_angle_beta   104.74267
_cell_angle_gamma  84.52360
_cell_volume       203.91219
_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 0.20093 0.79187 0.35759 1.00000
  Na2 Na 0.80126 0.21473 0.64967 1.00000
  Si1 Si 0.75882 0.99439 0.02622 1.00000
  Si2 Si 0.25236 0.01116 0.98203 1.00000
  H1 H 0.47994 0.47979 0.42805 1.00000
  H2 H 0.51482 0.52011 0.56391 1.00000
  H3 H 0.97864 0.47738 0.42772 1.00000
  H4 H 0.01660 0.51628 0.56305 1.00000
  H5 H 0.79883 0.78668 0.07426 1.00000
  H6 H 0.20873 0.21365 0.91664 1.00000
  H7 H 0.83370 0.08814 0.29096 1.00000
  H8 H 0.18329 0.90243 0.72383 1.00000
  H9 H 0.26603 0.51684 0.05681 1.00000
  H10 H 0.75307 0.41699 0.03029 1.00000
  H11 H 0.32447 0.17329 0.43787 1.00000
  H12 H 0.68484 0.82305 0.56493 1.00000
  H13 H 0.22196 0.58547 0.96443 1.00000
  H14 H 0.71609 0.48687 0.93883 1.00000
  H15 H 0.33335 0.18568 0.57264 1.00000
  H16 H 0.67227 0.81521 0.43026 1.00000
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